4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

C31H33F2N5O3 — CID 42678745

IUPAC4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C31H33F2N5O3/c32-23-11-9-21(10-12-23)20-34-30(40)25-19-24(35-29(39)22-5-3-6-22)13-14-28(25)37-15-4-16-38(18-17-37)31(41)36-27-8-2-1-7-26(27)33/h1-2,7-14,19,22H,3-6,15-18,20H2,(H,34,40)(H,35,39)(H,36,41)
InChIKeyQUJLUJASCYZONW-UHFFFAOYSA-N
MW561.63 g/mol
LogP5.38
Rot. Bonds7

About 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42678745) has the molecular formula C31H33F2N5O3 and a molecular weight of 561.63 g/mol. Its IUPAC name is 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID42678745
Molecular FormulaC31H33F2N5O3
Molecular Weight561.63 g/mol
Exact Mass561.26
IUPAC Name4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C31H33F2N5O3/c32-23-11-9-21(10-12-23)20-34-30(40)25-19-24(35-29(39)22-5-3-6-22)13-14-28(25)37-15-4-16-38(18-17-37)31(41)36-27-8-2-1-7-26(27)33/h1-2,7-14,19,22H,3-6,15-18,20H2,(H,34,40)(H,35,39)(H,36,41)
InChIKeyQUJLUJASCYZONW-UHFFFAOYSA-N
XLogP5.38
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678657
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
N-tert-butyl-4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 42678676
5-(cyclobutanecarbonylamino)-2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678121
4-[4-(cyclopentanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678620
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
4-[4-amino-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42677352
5-(cyclobutanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42678066
4-[4-(cyclopropanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42678626
4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 42678745) is 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QUJLUJASCYZONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3/c32-23-11-9-21(10-12-23)20-34-30(40)25-19-24(35-29(39)22-5-3-6-22)13-14-28(25)37-15-4-16-38(18-17-37)31(41)36-27-8-2-1-7-26(27)33/h1-2,7-14,19,22H,3-6,15-18,20H2,(H,34,40)(H,35,39)(H,36,41).
What are the key properties of 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclobutanecarbonylamino)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42678745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).