(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C19H25ClFN3O3 — CID 97045328

IUPAC(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC[C@@H](N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-13-12-24-9-6-16(18(24)25)22-7-3-8-23(11-10-22)19(26)17-14(20)4-2-5-15(17)21/h2,4-5,16H,3,6-13H2,1H3/t16-/m1/s1
InChIKeyOELGDDXNPOJBCR-MRXNPFEDSA-N
MW397.88 g/mol
LogP1.87
Rot. Bonds5

About (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 97045328) has the molecular formula C19H25ClFN3O3 and a molecular weight of 397.88 g/mol. Its IUPAC name is (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID97045328
Molecular FormulaC19H25ClFN3O3
Molecular Weight397.88 g/mol
Exact Mass397.16
IUPAC Name(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC[C@@H](N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)C1=O
InChIInChI=1S/C19H25ClFN3O3/c1-27-13-12-24-9-6-16(18(24)25)22-7-3-8-23(11-10-22)19(26)17-14(20)4-2-5-15(17)21/h2,4-5,16H,3,6-13H2,1H3/t16-/m1/s1
InChIKeyOELGDDXNPOJBCR-MRXNPFEDSA-N
XLogP1.87
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 71687197
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91654003
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108548062
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925728
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
9-[2-(2-chlorophenyl)acetyl]-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579931
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 97045328) is (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CC[C@@H](N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)C1=O.
What is the InChIKey of (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is OELGDDXNPOJBCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25ClFN3O3/c1-27-13-12-24-9-6-16(18(24)25)22-7-3-8-23(11-10-22)19(26)17-14(20)4-2-5-15(17)21/h2,4-5,16H,3,6-13H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 397.88 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 97045328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).