(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H27N3O2 — CID 95990981

IUPAC(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1
InChIKeyNUDPBKYPDCCOFL-SFHVURJKSA-N
MW341.45 g/mol
LogP1.73
Rot. Bonds4

About (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 95990981) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID95990981
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1
InChIKeyNUDPBKYPDCCOFL-SFHVURJKSA-N
XLogP1.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 95990981) is (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C(C1CC1)N1CCCN([C@H]2CCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is NUDPBKYPDCCOFL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(17-7-8-17)22-11-4-10-21(13-14-22)18-9-12-23(20(18)25)15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2/t18-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 341.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 95990981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).