7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one

C18H14ClN3O — CID 155814782

IUPAC7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
SMILESO=C1Nc2ccccc2C2c3[nH]c4ccc(Cl)cc4c3CCN12
InChIInChI=1S/C18H14ClN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)12-3-1-2-4-14(12)21-18(22)23/h1-6,9,17,20H,7-8H2,(H,21,23)
InChIKeyLRUWYRCUSRWLFR-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.31
Rot. Bonds

About 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one

7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one (PubChem CID 155814782) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one.

Molecular Properties

Compound Name7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
PubChem CID155814782
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
SMILESO=C1Nc2ccccc2C2c3[nH]c4ccc(Cl)cc4c3CCN12
InChIInChI=1S/C18H14ClN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)12-3-1-2-4-14(12)21-18(22)23/h1-6,9,17,20H,7-8H2,(H,21,23)
InChIKeyLRUWYRCUSRWLFR-UHFFFAOYSA-N
XLogP4.31
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 3436174
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
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6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
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6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The IUPAC name of 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one (CID 155814782) is 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one.
What is the SMILES notation for 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The canonical SMILES for 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one is O=C1Nc2ccccc2C2c3[nH]c4ccc(Cl)cc4c3CCN12.
What is the InChIKey of 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
The InChIKey is LRUWYRCUSRWLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)12-3-1-2-4-14(12)21-18(22)23/h1-6,9,17,20H,7-8H2,(H,21,23).
What are the key properties of 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one?
7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one has a molecular weight of 323.78 g/mol, XLogP of 4.31, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one is sourced from PubChem (CID 155814782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).