(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C20H21ClN2O5 — CID 95607935

IUPAC(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H21ClN2O5/c21-15-10-13(11-17-18(15)28-9-3-8-27-17)20(25)23-6-1-5-16(23)19(24)22-12-14-4-2-7-26-14/h2,4,7,10-11,16H,1,3,5-6,8-9,12H2,(H,22,24)/t16-/m1/s1
InChIKeyFHEHSGVSDBTMJC-MRXNPFEDSA-N
MW404.85 g/mol
LogP3.02
Rot. Bonds4

About (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 95607935) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID95607935
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1CCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H21ClN2O5/c21-15-10-13(11-17-18(15)28-9-3-8-27-17)20(25)23-6-1-5-16(23)19(24)22-12-14-4-2-7-26-14/h2,4,7,10-11,16H,1,3,5-6,8-9,12H2,(H,22,24)/t16-/m1/s1
InChIKeyFHEHSGVSDBTMJC-MRXNPFEDSA-N
XLogP3.02
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromo-5-chlorobenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 78858029
(2S)-N-(furan-2-ylmethyl)-1-(3-nitrobenzoyl)pyrrolidine-2-carboxamide
CID 95160075
(2S)-1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95292121
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 167769833
(2S)-1-N-(4-chlorophenyl)-2-N-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 1468967
4-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120672807
(2R)-1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 94826679
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 38774859
3-[[[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55876508
(2S)-N-(furan-2-ylmethyl)-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 97185337
tert-butyl 2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 51147296
1-(2-ethyl-1,3-thiazole-5-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 86847544

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 95607935) is (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1ccco1)[C@H]1CCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is FHEHSGVSDBTMJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c21-15-10-13(11-17-18(15)28-9-3-8-27-17)20(25)23-6-1-5-16(23)19(24)22-12-14-4-2-7-26-14/h2,4,7,10-11,16H,1,3,5-6,8-9,12H2,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?
(2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 95607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).