N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C30H32FN3O4 — CID 122589557

IUPACN-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(CCCN2CCCC2)c(NC(=O)c2ccc(F)cc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C30H32FN3O4/c31-24-10-6-22(7-11-24)29(35)33-26-20-25(12-8-21(26)5-3-16-34-14-1-2-15-34)32-30(36)23-9-13-27-28(19-23)38-18-4-17-37-27/h6-13,19-20H,1-5,14-18H2,(H,32,36)(H,33,35)
InChIKeyADWCHFIXFSGYBN-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.52
Rot. Bonds8

About N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 122589557) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID122589557
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC NameN-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(CCCN2CCCC2)c(NC(=O)c2ccc(F)cc2)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C30H32FN3O4/c31-24-10-6-22(7-11-24)29(35)33-26-20-25(12-8-21(26)5-3-16-34-14-1-2-15-34)32-30(36)23-9-13-27-28(19-23)38-18-4-17-37-27/h6-13,19-20H,1-5,14-18H2,(H,32,36)(H,33,35)
InChIKeyADWCHFIXFSGYBN-UHFFFAOYSA-N
XLogP5.52
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxamide
CID 169229482
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50819283
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoropyridine-3-carboxamide
CID 63972545
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
N-[3-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 169229512
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,5-difluorobenzamide
CID 30501354
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 122589557) is N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccc(CCCN2CCCC2)c(NC(=O)c2ccc(F)cc2)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is ADWCHFIXFSGYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c31-24-10-6-22(7-11-24)29(35)33-26-20-25(12-8-21(26)5-3-16-34-14-1-2-15-34)32-30(36)23-9-13-27-28(19-23)38-18-4-17-37-27/h6-13,19-20H,1-5,14-18H2,(H,32,36)(H,33,35).
What are the key properties of N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorobenzoyl)amino]-4-(3-pyrrolidin-1-ylpropyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 122589557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).