N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H22N2O5 — CID 37396247

IUPACN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N2O5/c24-20(14-4-9-17-19(13-14)28-12-2-11-26-17)22-15-5-7-16(8-6-15)23-21(25)18-3-1-10-27-18/h4-9,13,18H,1-3,10-12H2,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyOKHFNNIDMLVJTH-GOSISDBHSA-N
MW382.42 g/mol
LogP3.22
Rot. Bonds4

About N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 37396247) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID37396247
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N2O5/c24-20(14-4-9-17-19(13-14)28-12-2-11-26-17)22-15-5-7-16(8-6-15)23-21(25)18-3-1-10-27-18/h4-9,13,18H,1-3,10-12H2,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyOKHFNNIDMLVJTH-GOSISDBHSA-N
XLogP3.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxolane-2-carboxamide
CID 9451672
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
N-(2,3-dihydro-1-benzofuran-5-yl)oxolane-2-carboxamide
CID 42951848
(2S)-N-[3-[(4-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 32800947
N-phenyloxolane-2-carboxamide
CID 3453643
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 1086797
(2S)-N-[4-(dimethylamino)phenyl]oxolane-2-carboxamide
CID 40572409
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
3-[[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]carbamoyl]benzoic acid
CID 2231825
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 37396247) is N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is OKHFNNIDMLVJTH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-20(14-4-9-17-19(13-14)28-12-2-11-26-17)22-15-5-7-16(8-6-15)23-21(25)18-3-1-10-27-18/h4-9,13,18H,1-3,10-12H2,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 37396247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).