4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

C25H30FN5O4 — CID 42679634

IUPAC4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30FN5O4/c1-18(32)27-19-7-8-23(20(17-19)24(33)30-13-15-35-16-14-30)29-9-4-10-31(12-11-29)25(34)28-22-6-3-2-5-21(22)26/h2-3,5-8,17H,4,9-16H2,1H3,(H,27,32)(H,28,34)
InChIKeyCCEIOBYQBCYTBP-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.00
Rot. Bonds4

About 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide

4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 42679634) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID42679634
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Name4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1
InChIInChI=1S/C25H30FN5O4/c1-18(32)27-19-7-8-23(20(17-19)24(33)30-13-15-35-16-14-30)29-9-4-10-31(12-11-29)25(34)28-22-6-3-2-5-21(22)26/h2-3,5-8,17H,4,9-16H2,1H3,(H,27,32)(H,28,34)
InChIKeyCCEIOBYQBCYTBP-UHFFFAOYSA-N
XLogP3.00
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-chlorobenzoyl)amino]-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42679647
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678912
N-(2-fluorophenyl)-4-[2-(piperidine-1-carbonyl)-4-(thiophene-2-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
CID 42678976
4-[4-[(3-fluorobenzoyl)amino]-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672081
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
4-[2-(morpholine-4-carbonyl)-4-(propanoylamino)phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 83281364
4-[4-benzamido-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678788
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
4-[2-(diethylcarbamoyl)-4-(3-methylbutanoylamino)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42675475
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671930
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001

Frequently Asked Questions

What is the IUPAC name of 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 42679634) is 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is CC(=O)Nc1ccc(N2CCCN(C(=O)Nc3ccccc3F)CC2)c(C(=O)N2CCOCC2)c1.
What is the InChIKey of 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is CCEIOBYQBCYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-18(32)27-19-7-8-23(20(17-19)24(33)30-13-15-35-16-14-30)29-9-4-10-31(12-11-29)25(34)28-22-6-3-2-5-21(22)26/h2-3,5-8,17H,4,9-16H2,1H3,(H,27,32)(H,28,34).
What are the key properties of 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-acetamido-2-(morpholine-4-carbonyl)phenyl]-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42679634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).