3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

C20H19ClN4O4 — CID 170084642

IUPAC3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4Cl)c23)N(CCO)C1=O
InChIInChI=1S/C20H19ClN4O4/c1-29-10-14-20(28)25(6-7-26)15-9-23-19-16(17(15)24-14)12(8-22-19)18(27)11-4-2-3-5-13(11)21/h2-5,8-9,14,24,26H,6-7,10H2,1H3,(H,22,23)
InChIKeyQGODCLQOTDFFNE-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.21
Rot. Bonds6

About 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one

3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (PubChem CID 170084642) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
PubChem CID170084642
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
SMILESCOCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4Cl)c23)N(CCO)C1=O
InChIInChI=1S/C20H19ClN4O4/c1-29-10-14-20(28)25(6-7-26)15-9-23-19-16(17(15)24-14)12(8-22-19)18(27)11-4-2-3-5-13(11)21/h2-5,8-9,14,24,26H,6-7,10H2,1H3,(H,22,23)
InChIKeyQGODCLQOTDFFNE-UHFFFAOYSA-N
XLogP2.21
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzoyl-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170084530
(12S)-3-(2-iodobenzoyl)-12-(methoxymethyl)-12-methyl-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one
CID 170084521
(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134282842
cis-(1S,3R)-3-[12-(2-chloro-4-phenoxybenzoyl)-5-oxo-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]cyclopentane-1-carboxylic acid
CID 175229837
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
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
CID 170083235
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
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358
12-(2-chloro-4-phenoxybenzoyl)-4-piperidin-4-yl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 163363119
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-aminophenyl)-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 115512791
(2-chloro-4-phenoxyphenyl)-[4-[6-(hydroxymethyl)oxan-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-12-yl]methanone
CID 163363103

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The IUPAC name of 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one (CID 170084642) is 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-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-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is COCC1Nc2c(cnc3[nH]cc(C(=O)c4ccccc4Cl)c23)N(CCO)C1=O.
What is the InChIKey of 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
The InChIKey is QGODCLQOTDFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-29-10-14-20(28)25(6-7-26)15-9-23-19-16(17(15)24-14)12(8-22-19)18(27)11-4-2-3-5-13(11)21/h2-5,8-9,14,24,26H,6-7,10H2,1H3,(H,22,23).
What are the key properties of 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one?
3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one has a molecular weight of 414.85 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorobenzoyl)-10-(2-hydroxyethyl)-12-(methoxymethyl)-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 170084642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).