(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one

C27H27FN2O3 — CID 92611486

IUPAC(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
SMILESCOCc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-33-18-20-8-12-22(13-9-20)27(32)30-15-14-29-26(31)23(17-30)16-19-6-10-21(11-7-19)24-4-2-3-5-25(24)28/h2-13,23H,14-18H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyLHWUXYRJTPRGNP-QHCPKHFHSA-N
MW446.52 g/mol
LogP4.07
Rot. Bonds6

About (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one

(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 92611486) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
PubChem CID92611486
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one
SMILESCOCc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)cc1
InChIInChI=1S/C27H27FN2O3/c1-33-18-20-8-12-22(13-9-20)27(32)30-15-14-29-26(31)23(17-30)16-19-6-10-21(11-7-19)24-4-2-3-5-25(24)28/h2-13,23H,14-18H2,1H3,(H,29,31)/t23-/m0/s1
InChIKeyLHWUXYRJTPRGNP-QHCPKHFHSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one (CID 92611486) is (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one is COCc1ccc(C(=O)N2CCNC(=O)[C@@H](Cc3ccc(-c4ccccc4F)cc3)C2)cc1.
What is the InChIKey of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is LHWUXYRJTPRGNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-33-18-20-8-12-22(13-9-20)27(32)30-15-14-29-26(31)23(17-30)16-19-6-10-21(11-7-19)24-4-2-3-5-25(24)28/h2-13,23H,14-18H2,1H3,(H,29,31)/t23-/m0/s1.
What are the key properties of (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one?
(6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 446.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(2-fluorophenyl)phenyl]methyl]-1-[4-(methoxymethyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92611486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).