N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine

C37H37F3N6O — CID 174149365

About N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine

N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine (PubChem CID 174149365) has the molecular formula C37H37F3N6O and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine.

Molecular Properties

• Compound Name: N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine
• PubChem CID: 174149365
• Molecular Formula: C37H37F3N6O
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.30
• IUPAC Name: N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine
• SMILES: CC[C@H](NC1CC1)[C@H]1Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c4nc(c23)[C@H](C#Cc2c(F)ccc3cccc-4c23)[C@@H]1C
• InChI: InChI=1S/C37H37F3N6O/c1-3-27(41-22-9-10-22)31-19(2)23-11-12-24-26(39)13-8-20-6-4-7-25(28(20)24)33-30(40)34-29(32(23)42-33)35(43-31)45-36(44-34)47-18-37-14-5-15-46(37)17-21(38)16-37/h4,6-8,13,19,21-23,27,31,41H,3,5,9-10,14-18H2,1-2H3,(H,43,44,45)/t19-,21+,23+,27-,31-,37-/m0/s1
• InChIKey: JHTVEJBOPYGLSY-ALMNWEOISA-N
• XLogP: 6.49
• TPSA: 75.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine?

The IUPAC name of N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine (CID 174149365) is N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine.

What is the SMILES notation for N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine?

The canonical SMILES for N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine is CC[C@H](NC1CC1)[C@H]1Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c4nc(c23)[C@H](C#Cc2c(F)ccc3cccc-4c23)[C@@H]1C.

What is the InChIKey of N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine?

The InChIKey is JHTVEJBOPYGLSY-ALMNWEOISA-N. The full InChI is InChI=1S/C37H37F3N6O/c1-3-27(41-22-9-10-22)31-19(2)23-11-12-24-26(39)13-8-20-6-4-7-25(28(20)24)33-30(40)34-29(32(23)42-33)35(43-31)45-36(44-34)47-18-37-14-5-15-46(37)17-21(38)16-37/h4,6-8,13,19,21-23,27,31,41H,3,5,9-10,14-18H2,1-2H3,(H,43,44,45)/t19-,21+,23+,27-,31-,37-/m0/s1.

What are the key properties of N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine?

N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine has a molecular weight of 638.74 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(12S,13S,14S)-18,26-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-methyl-3,7,9,11-tetrazahexacyclo[15.7.1.12,6.04,14.05,10.021,25]hexacosa-1(24),2(26),3,5,7,9,17,19,21(25),22-decaen-15-yn-12-yl]propyl]cyclopropanamine is sourced from PubChem (CID 174149365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).