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

C25H21ClN4O3 — CID 163363100

IUPAC4-[(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
SMILESCC[C@H](C)n1[nH]c2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)c1=O
InChIInChI=1S/C25H21ClN4O3/c1-3-14(2)30-25(32)19-13-28-24-21(22(19)29-30)18(12-27-24)23(31)17-10-9-16(11-20(17)26)33-15-7-5-4-6-8-15/h4-14,29H,3H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyKFQFCWUYJWMYPB-AWEZNQCLSA-N
MW460.92 g/mol
LogP5.85
Rot. Bonds6

About 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

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 (PubChem CID 163363100) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID163363100
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name4-[(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
SMILESCC[C@H](C)n1[nH]c2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)c1=O
InChIInChI=1S/C25H21ClN4O3/c1-3-14(2)30-25(32)19-13-28-24-21(22(19)29-30)18(12-27-24)23(31)17-10-9-16(11-20(17)26)33-15-7-5-4-6-8-15/h4-14,29H,3H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyKFQFCWUYJWMYPB-AWEZNQCLSA-N
XLogP5.85
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 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 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

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
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
(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
tert-butyl N-[butan-2-yl-[4-chloro-3-(2-chloro-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonyl]amino]carbamate
CID 163363121
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
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
[4-[(4-aminocyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-(2-chloro-4-phenoxyphenyl)methanone
CID 170669786
2-[3-(2-chloro-4-phenoxybenzoyl)-5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazolidine-3-carbaldehyde
CID 170083235
(2-chloro-4-phenoxyphenyl)-[4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669826
(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283126
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
(2-chloro-4-phenoxyphenyl)-[4-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 156697870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)n1[nH]c2c(cnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c32)c1=O.
What is the InChIKey of 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?
The InChIKey is KFQFCWUYJWMYPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-3-14(2)30-25(32)19-13-28-24-21(22(19)29-30)18(12-27-24)23(31)17-10-9-16(11-20(17)26)33-15-7-5-4-6-8-15/h4-14,29H,3H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163363100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).