5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C22H18ClN5O — CID 10692549

IUPAC5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(C#Cc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C22H18ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4H2,1-3H3
InChIKeyYRLYOXUZPKCYLB-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.98
Rot. Bonds1

About 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 10692549) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID10692549
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(C#Cc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIInChI=1S/C22H18ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4H2,1-3H3
InChIKeyYRLYOXUZPKCYLB-UHFFFAOYSA-N
XLogP3.98
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

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Launch Full Analysis

Related Compounds

Unii-O3pen5V8WL
CID 453331
5-Chloro-2-ethyl-9-methyl-13-[(pyridin-4-ylsulfanyl)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470708
8-Heteroarylthiomethyldipyridodiazepinone deriv. 10
CID 515044
N11-Ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453307
N5-Methyl-N11-propyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453312
2-Chloro-N11-ethyl-N5-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453326
4,N11-Diethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453335
N11-Ethyl-2,3,N5-trimethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
CID 453341
8-Substituted Dipyridodiazepinone 5
CID 460390
2-Cyclopropyl-5,7-dimethyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 463134
Dipyridodiazepinone deriv. 8
CID 463137
Dipyridodiazepinone deriv. 14
CID 463143

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 10692549) is 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(C#Cc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21.
What is the InChIKey of 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is YRLYOXUZPKCYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-4-28-20-17(22(29)27(3)18-7-8-19(23)26-21(18)28)12-16(13-25-20)6-5-15-9-10-24-14(2)11-15/h7-13H,4H2,1-3H3.
What are the key properties of 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 403.87 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridinyl)ethynyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 10692549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).