(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide

C19H29N3O2 — CID 97078797

IUPAC(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide
SMILESO=C(NC[C@H]1CCN(C2CC2)C1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C19H29N3O2/c23-19(20-13-15-9-11-21(14-15)16-7-8-16)22-10-3-1-2-5-17(22)18-6-4-12-24-18/h4,6,12,15-17H,1-3,5,7-11,13-14H2,(H,20,23)/t15-,17+/m1/s1
InChIKeyGJFRWUAPSJXJST-WBVHZDCISA-N
MW331.46 g/mol
LogP3.39
Rot. Bonds4

About (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide

(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide (PubChem CID 97078797) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide
PubChem CID97078797
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide
SMILESO=C(NC[C@H]1CCN(C2CC2)C1)N1CCCCC[C@H]1c1ccco1
InChIInChI=1S/C19H29N3O2/c23-19(20-13-15-9-11-21(14-15)16-7-8-16)22-10-3-1-2-5-17(22)18-6-4-12-24-18/h4,6,12,15-17H,1-3,5,7-11,13-14H2,(H,20,23)/t15-,17+/m1/s1
InChIKeyGJFRWUAPSJXJST-WBVHZDCISA-N
XLogP3.39
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-(furan-2-yl)azepane-1-carboxamide
CID 71930413
(2R)-N-[[(3S)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxamide
CID 97320650
1-cyclopentyl-3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-(furan-2-ylmethyl)urea
CID 97078813
(2R)-N-[2-(2-fluorophenoxy)ethyl]-2-(furan-2-yl)azepane-1-carboxamide
CID 126445655
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
(2S)-2-(furan-2-yl)-N-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]pyrrolidine-1-carboxamide
CID 124778574
(2R)-2-(furan-2-yl)-N-(3-methoxypropyl)pyrrolidine-1-carboxamide
CID 51551008
2-(furan-2-yl)-N-(3-oxaspiro[5.5]undecan-9-yl)azepane-1-carboxamide
CID 154793809
5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
(2R)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(furan-2-yl)azepane-1-carboxamide
CID 100665143
tert-butyl (2S)-2-(furan-2-yl)piperidine-1-carboxylate
CID 124500862

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide (CID 97078797) is (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide is O=C(NC[C@H]1CCN(C2CC2)C1)N1CCCCC[C@H]1c1ccco1.
What is the InChIKey of (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide?
The InChIKey is GJFRWUAPSJXJST-WBVHZDCISA-N. The full InChI is InChI=1S/C19H29N3O2/c23-19(20-13-15-9-11-21(14-15)16-7-8-16)22-10-3-1-2-5-17(22)18-6-4-12-24-18/h4,6,12,15-17H,1-3,5,7-11,13-14H2,(H,20,23)/t15-,17+/m1/s1.
What are the key properties of (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide?
(2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-2-(furan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 97078797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).