(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone

C21H16ClN3O — CID 19102708

IUPAC(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C1
InChIInChI=1S/C21H16ClN3O/c22-14-6-7-15-19(10-14)23-11-16-17-12-25(9-8-18(17)24-20(15)16)21(26)13-4-2-1-3-5-13/h1-7,10-11,24H,8-9,12H2
InChIKeyPJLJIXAFZZCMTA-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.57
Rot. Bonds1

About (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone

(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone (PubChem CID 19102708) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone
PubChem CID19102708
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C1
InChIInChI=1S/C21H16ClN3O/c22-14-6-7-15-19(10-14)23-11-16-17-12-25(9-8-18(17)24-20(15)16)21(26)13-4-2-1-3-5-13/h1-7,10-11,24H,8-9,12H2
InChIKeyPJLJIXAFZZCMTA-UHFFFAOYSA-N
XLogP4.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone?
The IUPAC name of (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone (CID 19102708) is (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone.
What is the SMILES notation for (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone?
The canonical SMILES for (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone is O=C(c1ccccc1)N1CCc2[nH]c3c(cnc4cc(Cl)ccc43)c2C1.
What is the InChIKey of (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone?
The InChIKey is PJLJIXAFZZCMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-14-6-7-15-19(10-14)23-11-16-17-12-25(9-8-18(17)24-20(15)16)21(26)13-4-2-1-3-5-13/h1-7,10-11,24H,8-9,12H2.
What are the key properties of (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone?
(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone has a molecular weight of 361.83 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone is sourced from PubChem (CID 19102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).