(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

C16H21N3O — CID 91902392

IUPAC(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H21N3O/c20-16(15-17-9-4-5-10-18-15)19-11-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyWWCRHIQRDKSWRP-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.78
Rot. Bonds2

About (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (PubChem CID 91902392) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.

Molecular Properties

Compound Name(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
PubChem CID91902392
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C16H21N3O/c20-16(15-17-9-4-5-10-18-15)19-11-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18)
InChIKeyWWCRHIQRDKSWRP-UHFFFAOYSA-N
XLogP1.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902394
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
(3-bromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 55211850
3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 154857351
3,4-dimethyl-5-(3-phenylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 154857691
(2-hydrazinyl-3-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62236169
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349

Frequently Asked Questions

What is the IUPAC name of (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The IUPAC name of (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (CID 91902392) is (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.
What is the SMILES notation for (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The canonical SMILES for (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is O=C(C1=NCCCCN1)N1CCC(c2ccccc2)C1.
What is the InChIKey of (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The InChIKey is WWCRHIQRDKSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-16(15-17-9-4-5-10-18-15)19-11-8-14(12-19)13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,17,18).
What are the key properties of (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is sourced from PubChem (CID 91902392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).