N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

C29H37FN2O3 — CID 45361399

IUPACN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C29H37FN2O3/c1-18(27(34)31-17-20-9-11-22(30)12-10-20)23-13-15-29(3)16-14-24(19(2)25(29)26(23)33)32-28(35)21-7-5-4-6-8-21/h4-12,18-19,23-26,33H,13-17H2,1-3H3,(H,31,34)(H,32,35)/t18-,19+,23?,24-,25+,26-,29-/m0/s1
InChIKeyZKBYYGKHQPFYHC-VQSTVDMASA-N
MW480.62 g/mol
LogP4.70
Rot. Bonds6

About N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (PubChem CID 45361399) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
PubChem CID45361399
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1
InChIInChI=1S/C29H37FN2O3/c1-18(27(34)31-17-20-9-11-22(30)12-10-20)23-13-15-29(3)16-14-24(19(2)25(29)26(23)33)32-28(35)21-7-5-4-6-8-21/h4-12,18-19,23-26,33H,13-17H2,1-3H3,(H,31,34)(H,32,35)/t18-,19+,23?,24-,25+,26-,29-/m0/s1
InChIKeyZKBYYGKHQPFYHC-VQSTVDMASA-N
XLogP4.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide (CID 45361399) is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide.
What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
The InChIKey is ZKBYYGKHQPFYHC-VQSTVDMASA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-18(27(34)31-17-20-9-11-22(30)12-10-20)23-13-15-29(3)16-14-24(19(2)25(29)26(23)33)32-28(35)21-7-5-4-6-8-21/h4-12,18-19,23-26,33H,13-17H2,1-3H3,(H,31,34)(H,32,35)/t18-,19+,23?,24-,25+,26-,29-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide?
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide has a molecular weight of 480.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]benzamide is sourced from PubChem (CID 45361399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).