1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C24H29ClN4O3 — CID 7142715

IUPAC1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
SMILESCC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3ccc(Cl)cc3)c(=O)n1C2
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)11-21(30)28-12-15-10-16(14-28)20-9-8-19(22(31)29(20)13-15)27-23(32)26-18-6-4-17(25)5-7-18/h4-9,15-16H,10-14H2,1-3H3,(H2,26,27,32)/t15-,16+/m0/s1
InChIKeySTGMWRKUTMSITC-JKSUJKDBSA-N
MW456.97 g/mol
LogP4.53
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 7142715) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
PubChem CID7142715
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
SMILESCC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3ccc(Cl)cc3)c(=O)n1C2
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)11-21(30)28-12-15-10-16(14-28)20-9-8-19(22(31)29(20)13-15)27-23(32)26-18-6-4-17(25)5-7-18/h4-9,15-16H,10-14H2,1-3H3,(H2,26,27,32)/t15-,16+/m0/s1
InChIKeySTGMWRKUTMSITC-JKSUJKDBSA-N
XLogP4.53
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea with MolForge

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Related Compounds

1-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(2-methoxyphenyl)urea
CID 162812711
1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-(4-chlorophenyl)urea
CID 78452013
N-[(1R,9R)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
CID 162813850
5-oxo-5-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoic acid
CID 73134215
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-(4-methoxyphenyl)acetamide
CID 5005091
1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
CID 11884550
2-[2-oxo-2-[6-oxo-5-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetic acid
CID 73134217
1-(11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl)-3-phenylurea
CID 74699977
N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-sulfonamide
CID 78441715
2-cyano-N-[11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 74505511
(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 11885919
1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 78452023

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 7142715) is 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3ccc(Cl)cc3)c(=O)n1C2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?
The InChIKey is STGMWRKUTMSITC-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-24(2,3)11-21(30)28-12-15-10-16(14-28)20-9-8-19(22(31)29(20)13-15)27-23(32)26-18-6-4-17(25)5-7-18/h4-9,15-16H,10-14H2,1-3H3,(H2,26,27,32)/t15-,16+/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?
1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 456.97 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(1R,9S)-11-(3,3-dimethylbutanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 7142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).