6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

C23H29F2N3O4 — CID 45159550

IUPAC6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cccc(F)c2F)CC1=O
InChIInChI=1S/C23H29F2N3O4/c24-19-5-1-4-18(22(19)25)23(31)28-13-17(32-15-16-7-8-16)12-27(21(30)14-28)11-3-10-26-9-2-6-20(26)29/h1,4-5,16-17H,2-3,6-15H2
InChIKeyMVLGNKZJDIICKW-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.06
Rot. Bonds8

About 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (PubChem CID 45159550) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
PubChem CID45159550
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Name6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESO=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cccc(F)c2F)CC1=O
InChIInChI=1S/C23H29F2N3O4/c24-19-5-1-4-18(22(19)25)23(31)28-13-17(32-15-16-7-8-16)12-27(21(30)14-28)11-3-10-26-9-2-6-20(26)29/h1,4-5,16-17H,2-3,6-15H2
InChIKeyMVLGNKZJDIICKW-UHFFFAOYSA-N
XLogP2.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 45161920
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 45165413
(6S)-6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
CID 26134558
(6R)-6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(2-phenylethyl)-1,4-diazepan-2-one
CID 26227105
(6R)-4-(1H-indazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26227058
6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-(1H-pyrazol-4-ylmethyl)-1,4-diazepan-2-one
CID 45165236
(2,3-difluorophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 62662335
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(2,6-difluorophenyl)methanone
CID 121197502
(6S)-4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 26137023
4-(2-chlorobenzoyl)-6-(cyclopropylmethoxy)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 45159894
1-[2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70748094
6-(cyclopropylmethoxy)-4-(3-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45161350

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The IUPAC name of 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (CID 45159550) is 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is O=C1CCCN1CCCN1CC(OCC2CC2)CN(C(=O)c2cccc(F)c2F)CC1=O.
What is the InChIKey of 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The InChIKey is MVLGNKZJDIICKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c24-19-5-1-4-18(22(19)25)23(31)28-13-17(32-15-16-7-8-16)12-27(21(30)14-28)11-3-10-26-9-2-6-20(26)29/h1,4-5,16-17H,2-3,6-15H2.
What are the key properties of 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one has a molecular weight of 449.50 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethoxy)-4-(2,3-difluorobenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45159550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).