4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

C28H38FN5O3 — CID 42675475

IUPAC4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C28H38FN5O3/c1-5-32(6-2)27(36)22-19-21(30-26(35)18-20(3)4)12-13-25(22)33-14-9-15-34(17-16-33)28(37)31-24-11-8-7-10-23(24)29/h7-8,10-13,19-20H,5-6,9,14-18H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyMCMGLUQSUQQYPG-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.04
Rot. Bonds8

About 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42675475) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID42675475
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Name4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C28H38FN5O3/c1-5-32(6-2)27(36)22-19-21(30-26(35)18-20(3)4)12-13-25(22)33-14-9-15-34(17-16-33)28(37)31-24-11-8-7-10-23(24)29/h7-8,10-13,19-20H,5-6,9,14-18H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyMCMGLUQSUQQYPG-UHFFFAOYSA-N
XLogP5.04
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-(diethylcarbamoyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42673291
N-(2-fluorophenyl)-4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 42678654
4-[4-(cyclopentanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42675434
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679634
N-tert-butyl-4-[2-(diethylcarbamoyl)-4-[(2-fluorobenzoyl)amino]phenyl]piperazine-1-carboxamide
CID 42673256
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(3-methylbutanoyl)piperazin-1-yl]benzamide
CID 42673096
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
4-[2-(diethylcarbamoyl)-4-(furan-2-carbonylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42675448
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 42675475) is 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)CC(C)C)ccc1N1CCCN(C(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is MCMGLUQSUQQYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-5-32(6-2)27(36)22-19-21(30-26(35)18-20(3)4)12-13-25(22)33-14-9-15-34(17-16-33)28(37)31-24-11-8-7-10-23(24)29/h7-8,10-13,19-20H,5-6,9,14-18H2,1-4H3,(H,30,35)(H,31,37).
What are the key properties of 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 511.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42675475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).