15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one

C23H22ClN3O2 — CID 12863276

IUPAC15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
SMILESO=C1N(c2cccc(Cl)c2)C2(O)CCCCC23c2[nH]c4ccccc4c2CCN13
InChIInChI=1S/C23H22ClN3O2/c24-15-6-5-7-16(14-15)27-21(28)26-13-10-18-17-8-1-2-9-19(17)25-20(18)22(26)11-3-4-12-23(22,27)29/h1-2,5-9,14,25,29H,3-4,10-13H2
InChIKeyAYSTWSNSQVXXHY-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.78
Rot. Bonds1

About 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one

15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one (PubChem CID 12863276) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one.

Molecular Properties

Compound Name15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
PubChem CID12863276
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one
SMILESO=C1N(c2cccc(Cl)c2)C2(O)CCCCC23c2[nH]c4ccccc4c2CCN13
InChIInChI=1S/C23H22ClN3O2/c24-15-6-5-7-16(14-15)27-21(28)26-13-10-18-17-8-1-2-9-19(17)25-20(18)22(26)11-3-4-12-23(22,27)29/h1-2,5-9,14,25,29H,3-4,10-13H2
InChIKeyAYSTWSNSQVXXHY-UHFFFAOYSA-N
XLogP4.78
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one with MolForge

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Related Compounds

(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
N-[(3-chlorophenyl)methyl]-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)propanamide
CID 3249337
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
CID 6571098
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
2-hydroxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 12620465
(2R)-5-(4-fluorophenyl)-2-methyl-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 102440811
methyl 3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoate
CID 3703712
3,13,15-triazapentacyclo[13.2.2.01,13.02,10.04,9]nonadeca-2(10),4,6,8-tetraen-14-ylidenecyanamide
CID 10062877
N-heptyl-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3312592
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
N-[(2-chlorophenyl)methyl]-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3775958
2-acetylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,2'-cyclohexane]-1'-one
CID 12863267

Frequently Asked Questions

What is the IUPAC name of 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The IUPAC name of 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one (CID 12863276) is 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one.
What is the SMILES notation for 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The canonical SMILES for 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one is O=C1N(c2cccc(Cl)c2)C2(O)CCCCC23c2[nH]c4ccccc4c2CCN13.
What is the InChIKey of 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
The InChIKey is AYSTWSNSQVXXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-15-6-5-7-16(14-15)27-21(28)26-13-10-18-17-8-1-2-9-19(17)25-20(18)22(26)11-3-4-12-23(22,27)29/h1-2,5-9,14,25,29H,3-4,10-13H2.
What are the key properties of 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one?
15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one has a molecular weight of 407.90 g/mol, XLogP of 4.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-chlorophenyl)-16-hydroxy-3,13,15-triazapentacyclo[11.7.0.01,16.02,10.04,9]icosa-2(10),4,6,8-tetraen-14-one is sourced from PubChem (CID 12863276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).