(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

C19H24FN3O — CID 155944969

IUPAC(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)c[nH]1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H24FN3O/c20-17-14-18(21-15-17)19(24)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,14-15,21H,4-5,8-13H2
InChIKeyOHQJFTOWFYRLFR-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.93
Rot. Bonds5

About (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone

(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (PubChem CID 155944969) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
PubChem CID155944969
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(F)c[nH]1)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C19H24FN3O/c20-17-14-18(21-15-17)19(24)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,14-15,21H,4-5,8-13H2
InChIKeyOHQJFTOWFYRLFR-UHFFFAOYSA-N
XLogP2.93
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595
(2,6-dimethylpyrimidin-4-yl)-[4-(4-phenylbutyl)-1,4-diazepan-1-yl]methanone
CID 138381184
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70704384
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
N-(3-phenylpropyl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35295357
[4-(3-phenylpropyl)piperazin-1-yl]-(5-pyridin-3-yl-1H-pyrrol-2-yl)methanone
CID 10499664
[4-[4-(4-fluorophenyl)butyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 70381756
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone (CID 155944969) is (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(F)c[nH]1)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OHQJFTOWFYRLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c20-17-14-18(21-15-17)19(24)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,14-15,21H,4-5,8-13H2.
What are the key properties of (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone?
(4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 329.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1H-pyrrol-2-yl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 155944969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).