4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide

C23H30FN5O2 — CID 167817681

IUPAC4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide
SMILESCn1cc(CC2CCCC2NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C23H30FN5O2/c1-27-16-17(15-25-27)14-19-4-2-5-21(19)26-23(31)29-11-3-10-28(12-13-29)22(30)18-6-8-20(24)9-7-18/h6-9,15-16,19,21H,2-5,10-14H2,1H3,(H,26,31)
InChIKeyVTTDOCHDDXJSAP-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide

4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide (PubChem CID 167817681) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide
PubChem CID167817681
Molecular FormulaC23H30FN5O2
Molecular Weight427.52 g/mol
Exact Mass427.24
IUPAC Name4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide
SMILESCn1cc(CC2CCCC2NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C23H30FN5O2/c1-27-16-17(15-25-27)14-19-4-2-5-21(19)26-23(31)29-11-3-10-28(12-13-29)22(30)18-6-8-20(24)9-7-18/h6-9,15-16,19,21H,2-5,10-14H2,1H3,(H,26,31)
InChIKeyVTTDOCHDDXJSAP-UHFFFAOYSA-N
XLogP2.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 47062111
(4-cyclobutyloxyphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 136528671
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922401
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
3-(1-methylpyrazol-4-yl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 51087989
(3R)-N-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 129422396
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
1-[(2-benzylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122002970
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-cyclopentyl-4-(4-propylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813431

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide (CID 167817681) is 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide is Cn1cc(CC2CCCC2NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide?
The InChIKey is VTTDOCHDDXJSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-27-16-17(15-25-27)14-19-4-2-5-21(19)26-23(31)29-11-3-10-28(12-13-29)22(30)18-6-8-20(24)9-7-18/h6-9,15-16,19,21H,2-5,10-14H2,1H3,(H,26,31).
What are the key properties of 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide?
4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-[2-[(1-methylpyrazol-4-yl)methyl]cyclopentyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167817681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).