(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol

C31H36F2N4O — CID 167141638

IUPAC(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(NC4CN(CCCF)C4)cc3C3C4([C@@H](C)O)CC3(C4)N21
InChIInChI=1S/C31H36F2N4O/c1-17-10-22-21-6-3-4-7-25(21)35-27(22)28-26-23(29-30(18(2)38)15-31(29,16-30)37(17)28)11-19(12-24(26)33)34-20-13-36(14-20)9-5-8-32/h3-4,6-7,11-12,17-18,20,28-29,34-35,38H,5,8-10,13-16H2,1-2H3/t17-,18+,28-,29?,30?,31?/m0/s1
InChIKeyNPVCOXWZFSYYBX-LQVQYXGDSA-N
MW518.65 g/mol
LogP5.11
Rot. Bonds6

About (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol

(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol (PubChem CID 167141638) has the molecular formula C31H36F2N4O and a molecular weight of 518.65 g/mol. Its IUPAC name is (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol
PubChem CID167141638
Molecular FormulaC31H36F2N4O
Molecular Weight518.65 g/mol
Exact Mass518.29
IUPAC Name(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol
SMILESC[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(NC4CN(CCCF)C4)cc3C3C4([C@@H](C)O)CC3(C4)N21
InChIInChI=1S/C31H36F2N4O/c1-17-10-22-21-6-3-4-7-25(21)35-27(22)28-26-23(29-30(18(2)38)15-31(29,16-30)37(17)28)11-19(12-24(26)33)34-20-13-36(14-20)9-5-8-32/h3-4,6-7,11-12,17-18,20,28-29,34-35,38H,5,8-10,13-16H2,1-2H3/t17-,18+,28-,29?,30?,31?/m0/s1
InChIKeyNPVCOXWZFSYYBX-LQVQYXGDSA-N
XLogP5.11
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol?
The IUPAC name of (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol (CID 167141638) is (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol?
The canonical SMILES for (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol is C[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3c(F)cc(NC4CN(CCCF)C4)cc3C3C4([C@@H](C)O)CC3(C4)N21.
What is the InChIKey of (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol?
The InChIKey is NPVCOXWZFSYYBX-LQVQYXGDSA-N. The full InChI is InChI=1S/C31H36F2N4O/c1-17-10-22-21-6-3-4-7-25(21)35-27(22)28-26-23(29-30(18(2)38)15-31(29,16-30)37(17)28)11-19(12-24(26)33)34-20-13-36(14-20)9-5-8-32/h3-4,6-7,11-12,17-18,20,28-29,34-35,38H,5,8-10,13-16H2,1-2H3/t17-,18+,28-,29?,30?,31?/m0/s1.
What are the key properties of (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol?
(1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol has a molecular weight of 518.65 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S,14S)-16-fluoro-18-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-3-methyl-2,12-diazaheptacyclo[20.1.1.01,21.02,14.05,13.06,11.015,20]tetracosa-5(13),6,8,10,15(20),16,18-heptaen-22-yl]ethanol is sourced from PubChem (CID 167141638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).