(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C19H26F2N2O — CID 95502484

IUPAC(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2cccc(F)c2F)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H26F2N2O/c1-13(2)17-12-22(11-15-4-3-5-16(20)19(15)21)9-8-18(24)23(17)10-14-6-7-14/h3-5,13-14,17H,6-12H2,1-2H3/t17-/m1/s1
InChIKeyZNTFDUFKAYLQTI-QGZVFWFLSA-N
MW336.43 g/mol
LogP3.43
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95502484) has the molecular formula C19H26F2N2O and a molecular weight of 336.43 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95502484
Molecular FormulaC19H26F2N2O
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(Cc2cccc(F)c2F)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H26F2N2O/c1-13(2)17-12-22(11-15-4-3-5-16(20)19(15)21)9-8-18(24)23(17)10-14-6-7-14/h3-5,13-14,17H,6-12H2,1-2H3/t17-/m1/s1
InChIKeyZNTFDUFKAYLQTI-QGZVFWFLSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95502484) is (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(Cc2cccc(F)c2F)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZNTFDUFKAYLQTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26F2N2O/c1-13(2)17-12-22(11-15-4-3-5-16(20)19(15)21)9-8-18(24)23(17)10-14-6-7-14/h3-5,13-14,17H,6-12H2,1-2H3/t17-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 336.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-1-[(2,3-difluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95502484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).