(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one

C25H29ClN4O — CID 42482224

IUPAC(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
SMILESC[C@@H](c1cc(-c2ccccc2)n[nH]1)N(C)[C@H]1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyQZPVXHSWRFPXNM-RXVVDRJESA-N
MW436.99 g/mol
LogP5.30
Rot. Bonds6

About (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one

(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one (PubChem CID 42482224) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
PubChem CID42482224
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
SMILESC[C@@H](c1cc(-c2ccccc2)n[nH]1)N(C)[C@H]1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1
InChIKeyQZPVXHSWRFPXNM-RXVVDRJESA-N
XLogP5.30
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The IUPAC name of (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one (CID 42482224) is (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one.
What is the SMILES notation for (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The canonical SMILES for (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one is C[C@@H](c1cc(-c2ccccc2)n[nH]1)N(C)[C@H]1CCC(=O)N(Cc2ccccc2Cl)CC1.
What is the InChIKey of (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The InChIKey is QZPVXHSWRFPXNM-RXVVDRJESA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)/t18-,21-/m0/s1.
What are the key properties of (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one has a molecular weight of 436.99 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 42482224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).