(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C33H38ClF2N5O3 — CID 156520252

About (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520252) has the molecular formula C33H38ClF2N5O3 and a molecular weight of 626.15 g/mol. Its IUPAC name is (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520252
• Molecular Formula: C33H38ClF2N5O3
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.26
• IUPAC Name: (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCN2CC[C@H](C)C2)C[C@H]1C
• InChI: InChI=1S/C33H38ClF2N5O3/c1-5-28(42)39-16-21(4)40(17-20(39)3)32-25-14-26(34)29(24-9-8-22(35)13-27(24)36)31-30(25)41(33(43)37-32)23(18-44-31)7-6-11-38-12-10-19(2)15-38/h5,8-9,13-14,19-21,23H,1,6-7,10-12,15-18H2,2-4H3/t19-,20+,21-,23+/m0/s1
• InChIKey: PPRSJGKTTTULPY-OQLXKQOESA-N
• XLogP: 5.66
• TPSA: 70.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520252) is (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCN2CC[C@H](C)C2)C[C@H]1C.

What is the InChIKey of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is PPRSJGKTTTULPY-OQLXKQOESA-N. The full InChI is InChI=1S/C33H38ClF2N5O3/c1-5-28(42)39-16-21(4)40(17-20(39)3)32-25-14-26(34)29(24-9-8-22(35)13-27(24)36)31-30(25)41(33(43)37-32)23(18-44-31)7-6-11-38-12-10-19(2)15-38/h5,8-9,13-14,19-21,23H,1,6-7,10-12,15-18H2,2-4H3/t19-,20+,21-,23+/m0/s1.

What are the key properties of (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 626.15 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-chloro-8-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[3-[(3S)-3-methylpyrrolidin-1-yl]propyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156520252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).