14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one

C21H14ClN3O2 — CID 154585303

IUPAC14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H14ClN3O2/c22-13-8-5-12(6-9-13)16-17-14-4-2-1-3-11(14)7-10-15(17)27-20-18(16)19(26)24-21(23)25-20/h1-10,16H,(H3,23,24,25,26)
InChIKeyLQDKMPHPLIJINB-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.44
Rot. Bonds1

About 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one

14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one (PubChem CID 154585303) has the molecular formula C21H14ClN3O2 and a molecular weight of 375.82 g/mol. Its IUPAC name is 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one.

Molecular Properties

Compound Name14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
PubChem CID154585303
Molecular FormulaC21H14ClN3O2
Molecular Weight375.82 g/mol
Exact Mass375.08
IUPAC Name14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C21H14ClN3O2/c22-13-8-5-12(6-9-13)16-17-14-4-2-1-3-11(14)7-10-15(17)27-20-18(16)19(26)24-21(23)25-20/h1-10,16H,(H3,23,24,25,26)
InChIKeyLQDKMPHPLIJINB-UHFFFAOYSA-N
XLogP4.44
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The IUPAC name of 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one (CID 154585303) is 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one.
What is the SMILES notation for 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The canonical SMILES for 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one is Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
The InChIKey is LQDKMPHPLIJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2/c22-13-8-5-12(6-9-13)16-17-14-4-2-1-3-11(14)7-10-15(17)27-20-18(16)19(26)24-21(23)25-20/h1-10,16H,(H3,23,24,25,26).
What are the key properties of 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one?
14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one has a molecular weight of 375.82 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-18-(4-chlorophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one is sourced from PubChem (CID 154585303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).