3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C34H34FN5O3 — CID 98362393

IUPAC3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
SMILESCCc1ccc(NC(=O)Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C34H34FN5O3/c1-2-22-8-13-28(14-9-22)37-34(43)38-29-17-25(33(42)36-18-23-6-11-27(35)12-7-23)10-15-31(29)39-19-24-16-26(21-39)30-4-3-5-32(41)40(30)20-24/h3-15,17,24,26H,2,16,18-21H2,1H3,(H,36,42)(H2,37,38,43)/t24-,26+/m1/s1
InChIKeyQTLNMCYPOWKIFO-RSXGOPAZSA-N
MW579.68 g/mol
LogP5.75
Rot. Bonds7

About 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98362393) has the molecular formula C34H34FN5O3 and a molecular weight of 579.68 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

Compound Name3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
PubChem CID98362393
Molecular FormulaC34H34FN5O3
Molecular Weight579.68 g/mol
Exact Mass579.26
IUPAC Name3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
SMILESCCc1ccc(NC(=O)Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C34H34FN5O3/c1-2-22-8-13-28(14-9-22)37-34(43)38-29-17-25(33(42)36-18-23-6-11-27(35)12-7-23)10-15-31(29)39-19-24-16-26(21-39)30-4-3-5-32(41)40(30)20-24/h3-15,17,24,26H,2,16,18-21H2,1H3,(H,36,42)(H2,37,38,43)/t24-,26+/m1/s1
InChIKeyQTLNMCYPOWKIFO-RSXGOPAZSA-N
XLogP5.75
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371818
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371813
3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3662768
3-[(4-chlorophenyl)carbamoylamino]-N-(3-methylbutyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3618539
3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
CID 98362311
N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 3344775
methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate
CID 3344776
3-[(2-chlorobenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3313911
N-[5-[(4-methoxyphenyl)methylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]thiophene-2-carboxamide
CID 3344774
N-benzyl-3-[(4-fluorobenzoyl)amino]-N-methyl-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
CID 98350664
3-[(4-chlorophenyl)carbamoylamino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 124775528
3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 98350979

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98362393) is 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.
What is the SMILES notation for 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The canonical SMILES for 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is CCc1ccc(NC(=O)Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
The InChIKey is QTLNMCYPOWKIFO-RSXGOPAZSA-N. The full InChI is InChI=1S/C34H34FN5O3/c1-2-22-8-13-28(14-9-22)37-34(43)38-29-17-25(33(42)36-18-23-6-11-27(35)12-7-23)10-15-31(29)39-19-24-16-26(21-39)30-4-3-5-32(41)40(30)20-24/h3-15,17,24,26H,2,16,18-21H2,1H3,(H,36,42)(H2,37,38,43)/t24-,26+/m1/s1.
What are the key properties of 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?
3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 579.68 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98362393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).