2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

C96H91Cl3F6N18O9 — CID 156520428

About 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile

2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (PubChem CID 156520428) has the molecular formula C96H91Cl3F6N18O9 and a molecular weight of 1861.25 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• PubChem CID: 156520428
• Molecular Formula: C96H91Cl3F6N18O9
• Molecular Weight: 1861.25 g/mol
• Exact Mass: 1858.62
• IUPAC Name: 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCCN2CC(/C=C/C(=O)N3CC(C)N(c4nc(=O)n5c6c(c(-c7ccc(F)cc7F)c(Cl)cc46)OCC5CCCN4CC(/C=C/C(=O)N5CCN(c6c(C#N)c(=O)n7c8c(c(-c9ccc(F)cc9F)c(Cl)cc68)OCC7CCCN6CCC6)C[C@@H]5CC#N)C4)C[C@@H]3CC#N)C2)C[C@@H]1CC#N
• InChI: InChI=1S/C96H91Cl3F6N18O9/c1-3-79(124)117-35-33-116(49-61(117)22-25-107)92-70-40-74(98)83(67-17-14-58(101)37-77(67)104)90-87(70)122(95(128)110-92)64(52-131-90)9-5-28-114-46-56(47-114)12-20-81(126)120-43-54(2)119(50-62(120)23-26-108)93-71-41-75(99)84(68-18-15-59(102)38-78(68)105)91-88(71)123(96(129)111-93)65(53-132-91)10-6-29-113-44-55(45-113)11-19-80(125)118-34-32-115(48-60(118)21-24-106)85-69-39-73(97)82(66-16-13-57(100)36-76(66)103)89-86(69)121(94(127)72(85)42-109)63(51-130-89)8-4-27-112-30-7-31-112/h3,11-20,36-41,54-56,60-65H,1,4-10,21-23,27-35,43-53H2,2H3/b19-11+,20-12+/t54?,60-,61-,62-,63?,64?,65?/m0/s1
• InChIKey: MFPNZGJUGVSOGN-GHWUWPGFSA-N
• XLogP: 13.68
• TPSA: 295.00 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.25
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The IUPAC name of 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile (CID 156520428) is 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile.

What is the SMILES notation for 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The canonical SMILES for 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OCC3CCCN2CC(/C=C/C(=O)N3CC(C)N(c4nc(=O)n5c6c(c(-c7ccc(F)cc7F)c(Cl)cc46)OCC5CCCN4CC(/C=C/C(=O)N5CCN(c6c(C#N)c(=O)n7c8c(c(-c9ccc(F)cc9F)c(Cl)cc68)OCC7CCCN6CCC6)C[C@@H]5CC#N)C4)C[C@@H]3CC#N)C2)C[C@@H]1CC#N.

What is the InChIKey of 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

The InChIKey is MFPNZGJUGVSOGN-GHWUWPGFSA-N. The full InChI is InChI=1S/C96H91Cl3F6N18O9/c1-3-79(124)117-35-33-116(49-61(117)22-25-107)92-70-40-74(98)83(67-17-14-58(101)37-77(67)104)90-87(70)122(95(128)110-92)64(52-131-90)9-5-28-114-46-56(47-114)12-20-81(126)120-43-54(2)119(50-62(120)23-26-108)93-71-41-75(99)84(68-18-15-59(102)38-78(68)105)91-88(71)123(96(129)111-93)65(53-132-91)10-6-29-113-44-55(45-113)11-19-80(125)118-34-32-115(48-60(118)21-24-106)85-69-39-73(97)82(66-16-13-57(100)36-76(66)103)89-86(69)121(94(127)72(85)42-109)63(51-130-89)8-4-27-112-30-7-31-112/h3,11-20,36-41,54-56,60-65H,1,4-10,21-23,27-35,43-53H2,2H3/b19-11+,20-12+/t54?,60-,61-,62-,63?,64?,65?/m0/s1.

What are the key properties of 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile?

2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile has a molecular weight of 1861.25 g/mol, XLogP of 13.68, 26 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-yl)propyl]-7-chloro-10-[(3S)-4-[(E)-3-[1-[3-[7-chloro-4-[(5S)-4-[(E)-3-[1-[3-[7-chloro-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-5-(cyanomethyl)-2-methylpiperazin-1-yl]-8-(2,4-difluorophenyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl]propyl]azetidin-3-yl]prop-2-enoyl]-3-(cyanomethyl)piperazin-1-yl]-6-(2,4-difluorophenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile is sourced from PubChem (CID 156520428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).