3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C24H19ClN4O3 — CID 170083947

IUPAC3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C24H19ClN4O3/c1-24(2)23(31)28-18-12-27-22-19(20(18)29-24)16(11-26-22)21(30)15-9-8-14(10-17(15)25)32-13-6-4-3-5-7-13/h3-12,29H,1-2H3,(H,26,27)(H,28,31)
InChIKeyACOFHSPCRRFANG-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.38
Rot. Bonds4

About 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170083947) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID170083947
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O
InChIInChI=1S/C24H19ClN4O3/c1-24(2)23(31)28-18-12-27-22-19(20(18)29-24)16(11-26-22)21(30)15-9-8-14(10-17(15)25)32-13-6-4-3-5-7-13/h3-12,29H,1-2H3,(H,26,27)(H,28,31)
InChIKeyACOFHSPCRRFANG-UHFFFAOYSA-N
XLogP5.38
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

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Related Compounds

3-(2-chloro-4-phenoxybenzoyl)-12-(2-methoxyethoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217536
(1'R,12R)-3-(2-chloro-4-phenoxybenzoyl)-11-oxospiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-cyclopentane]-1'-carbonitrile
CID 170082071
3-(2-chloro-4-phenoxybenzoyl)-2'-(hydroxymethyl)spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,4'-oxane]-11-one
CID 170082132
(2-chloro-4-phenoxyphenyl)-spiro[5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-12,3'-oxane]-3-ylmethanone
CID 175699946
(12S)-3-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170083531
(12S)-3-[2-fluoro-4-(2-fluorophenoxy)benzoyl]-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 163217356
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
4-[(2S)-butan-2-yl]-12-(2-chloro-4-phenoxybenzoyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163363100
(2-chloro-4-phenoxyphenyl)-[4-[(2S)-1-hydroxypropan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363104
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
12-[(2-chloro-4-phenoxyphenyl)-hydroxymethyl]-4,4-dimethyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163362966

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170083947) is 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is CC1(C)Nc2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)NC1=O.
What is the InChIKey of 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is ACOFHSPCRRFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-24(2)23(31)28-18-12-27-22-19(20(18)29-24)16(11-26-22)21(30)15-9-8-14(10-17(15)25)32-13-6-4-3-5-7-13/h3-12,29H,1-2H3,(H,26,27)(H,28,31).
What are the key properties of 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 446.89 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenoxybenzoyl)-12,12-dimethyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170083947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).