N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide

C25H31FN2O4 — CID 129455131

IUPACN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(F)cc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C25H31FN2O4/c1-17(29)27-16-25(18-7-5-4-6-8-18)13-11-21(22(30)12-14-25)28(2)24(31)20-15-19(26)9-10-23(20)32-3/h4-10,15,21-22,30H,11-14,16H2,1-3H3,(H,27,29)/t21-,22+,25-/m1/s1
InChIKeyHGOKGZBHQBYFFV-OTNCWRBYSA-N
MW442.53 g/mol
LogP3.28
Rot. Bonds6

About N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide

N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide (PubChem CID 129455131) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
PubChem CID129455131
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC NameN-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide
SMILESCOc1ccc(F)cc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C25H31FN2O4/c1-17(29)27-16-25(18-7-5-4-6-8-18)13-11-21(22(30)12-14-25)28(2)24(31)20-15-19(26)9-10-23(20)32-3/h4-10,15,21-22,30H,11-14,16H2,1-3H3,(H,27,29)/t21-,22+,25-/m1/s1
InChIKeyHGOKGZBHQBYFFV-OTNCWRBYSA-N
XLogP3.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide?
The IUPAC name of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide (CID 129455131) is N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide?
The canonical SMILES for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide is COc1ccc(F)cc1C(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@@H]1O.
What is the InChIKey of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide?
The InChIKey is HGOKGZBHQBYFFV-OTNCWRBYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-17(29)27-16-25(18-7-5-4-6-8-18)13-11-21(22(30)12-14-25)28(2)24(31)20-15-19(26)9-10-23(20)32-3/h4-10,15,21-22,30H,11-14,16H2,1-3H3,(H,27,29)/t21-,22+,25-/m1/s1.
What are the key properties of N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide?
N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide has a molecular weight of 442.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-5-fluoro-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 129455131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).