(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C24H28FN3O2 — CID 95112755

IUPAC(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1C(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H28FN3O2/c1-18-5-2-3-6-21(18)23(29)27-13-4-12-26(15-16-27)22-11-14-28(24(22)30)17-19-7-9-20(25)10-8-19/h2-3,5-10,22H,4,11-17H2,1H3/t22-/m1/s1
InChIKeyYULRPMGOSYOGFC-JOCHJYFZSA-N
MW409.51 g/mol
LogP3.08
Rot. Bonds4

About (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 95112755) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID95112755
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccccc1C(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C24H28FN3O2/c1-18-5-2-3-6-21(18)23(29)27-13-4-12-26(15-16-27)22-11-14-28(24(22)30)17-19-7-9-20(25)10-8-19/h2-3,5-10,22H,4,11-17H2,1H3/t22-/m1/s1
InChIKeyYULRPMGOSYOGFC-JOCHJYFZSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95990981
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 71687197
[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 110365411
9-(1,5-dimethylpyrazole-3-carbonyl)-2-[(4-fluorophenyl)methyl]-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154582354
1-[(4-fluorophenyl)methyl]-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidin-2-one
CID 118207484
N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935481
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 95112755) is (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is Cc1ccccc1C(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is YULRPMGOSYOGFC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-18-5-2-3-6-21(18)23(29)27-13-4-12-26(15-16-27)22-11-14-28(24(22)30)17-19-7-9-20(25)10-8-19/h2-3,5-10,22H,4,11-17H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 409.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 95112755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).