N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C32H33F2N5O5 — CID 23910157

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C32H33F2N5O5/c33-24-15-23(16-25(34)19-24)32(42)39-11-2-10-37(13-14-39)27-5-3-22(31(41)38-9-1-7-35-8-12-38)17-26(27)36-30(40)21-4-6-28-29(18-21)44-20-43-28/h3-6,15-19,35H,1-2,7-14,20H2,(H,36,40)
InChIKeyHTCYQAYKHJUGRK-UHFFFAOYSA-N
MW605.64 g/mol
LogP3.73
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 23910157) has the molecular formula C32H33F2N5O5 and a molecular weight of 605.64 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID23910157
Molecular FormulaC32H33F2N5O5
Molecular Weight605.64 g/mol
Exact Mass605.24
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C32H33F2N5O5/c33-24-15-23(16-25(34)19-24)32(42)39-11-2-10-37(13-14-39)27-5-3-22(31(41)38-9-1-7-35-8-12-38)17-26(27)36-30(40)21-4-6-28-29(18-21)44-20-43-28/h3-6,15-19,35H,1-2,7-14,20H2,(H,36,40)
InChIKeyHTCYQAYKHJUGRK-UHFFFAOYSA-N
XLogP3.73
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
CID 23796609
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]phenyl]-3,4-difluorobenzamide
CID 23963893
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23826531

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 23910157) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HTCYQAYKHJUGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O5/c33-24-15-23(16-25(34)19-24)32(42)39-11-2-10-37(13-14-39)27-5-3-22(31(41)38-9-1-7-35-8-12-38)17-26(27)36-30(40)21-4-6-28-29(18-21)44-20-43-28/h3-6,15-19,35H,1-2,7-14,20H2,(H,36,40).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 605.64 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 23910157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).