N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide

C27H29FN6O — CID 118951222

IUPACN-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide
SMILESC[C@]12CC[C@@H]3c4ccc(NC(=O)CCc5nn[nH]n5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN6O/c1-27-11-10-21-20-5-3-19(30-26(35)9-8-25-31-33-34-32-25)13-16(20)2-4-22(21)24(27)7-6-23(27)17-12-18(28)15-29-14-17/h3,5-6,12-15,21-22,24H,2,4,7-11H2,1H3,(H,30,35)(H,31,32,33,34)/t21-,22-,24+,27-/m1/s1
InChIKeyGSJVJQOKNFUYJO-FQUWXVCBSA-N
MW472.57 g/mol
LogP4.85
Rot. Bonds5

About N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide

N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide (PubChem CID 118951222) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide
PubChem CID118951222
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide
SMILESC[C@]12CC[C@@H]3c4ccc(NC(=O)CCc5nn[nH]n5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
InChIInChI=1S/C27H29FN6O/c1-27-11-10-21-20-5-3-19(30-26(35)9-8-25-31-33-34-32-25)13-16(20)2-4-22(21)24(27)7-6-23(27)17-12-18(28)15-29-14-17/h3,5-6,12-15,21-22,24H,2,4,7-11H2,1H3,(H,30,35)(H,31,32,33,34)/t21-,22-,24+,27-/m1/s1
InChIKeyGSJVJQOKNFUYJO-FQUWXVCBSA-N
XLogP4.85
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide?
The IUPAC name of N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide (CID 118951222) is N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide.
What is the SMILES notation for N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide?
The canonical SMILES for N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide is C[C@]12CC[C@@H]3c4ccc(NC(=O)CCc5nn[nH]n5)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1.
What is the InChIKey of N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide?
The InChIKey is GSJVJQOKNFUYJO-FQUWXVCBSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-27-11-10-21-20-5-3-19(30-26(35)9-8-25-31-33-34-32-25)13-16(20)2-4-22(21)24(27)7-6-23(27)17-12-18(28)15-29-14-17/h3,5-6,12-15,21-22,24H,2,4,7-11H2,1H3,(H,30,35)(H,31,32,33,34)/t21-,22-,24+,27-/m1/s1.
What are the key properties of N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide?
N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide has a molecular weight of 472.57 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-(2H-tetrazol-5-yl)propanamide is sourced from PubChem (CID 118951222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).