(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one

C22H20ClN3O3 — CID 7096446

IUPAC(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
SMILESCOc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3cccc(Cl)c3)C(=O)N1CC2
InChIInChI=1S/C22H20ClN3O3/c1-28-20-8-13-6-7-25-18(16(13)10-21(20)29-2)11-19-17(22(25)27)12-24-26(19)15-5-3-4-14(23)9-15/h3-5,8-10,12,18H,6-7,11H2,1-2H3/t18-/m1/s1
InChIKeyPJSSVSWBKJBCJL-GOSISDBHSA-N
MW409.87 g/mol
LogP3.84
Rot. Bonds3

About (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one

(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one (PubChem CID 7096446) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one.

Molecular Properties

Compound Name(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
PubChem CID7096446
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
SMILESCOc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3cccc(Cl)c3)C(=O)N1CC2
InChIInChI=1S/C22H20ClN3O3/c1-28-20-8-13-6-7-25-18(16(13)10-21(20)29-2)11-19-17(22(25)27)12-24-26(19)15-5-3-4-14(23)9-15/h3-5,8-10,12,18H,6-7,11H2,1-2H3/t18-/m1/s1
InChIKeyPJSSVSWBKJBCJL-GOSISDBHSA-N
XLogP3.84
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one with MolForge

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Related Compounds

(1S)-15-(2,5-dichlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1480608
15-(3-chlorophenyl)-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 3359789
(1R)-4,5-dimethoxy-15-methyl-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one
CID 1481776
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
18,19-dimethoxy-6-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
CID 3326054
(1S)-6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
CID 1477906
(1R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1H-inden-2-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1353848
4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one
CID 13171276
5-bromo-1-(3-chlorophenyl)-4-methoxypyrazole
CID 117232915
9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 3379225
(11bS)-9,10-dimethoxy-4-methyl-1,6,7,11b-tetrahydrobenzo[a]quinolizin-2-one
CID 933599
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417

Frequently Asked Questions

What is the IUPAC name of (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The IUPAC name of (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one (CID 7096446) is (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one.
What is the SMILES notation for (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The canonical SMILES for (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one is COc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3cccc(Cl)c3)C(=O)N1CC2.
What is the InChIKey of (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
The InChIKey is PJSSVSWBKJBCJL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-28-20-8-13-6-7-25-18(16(13)10-21(20)29-2)11-19-17(22(25)27)12-24-26(19)15-5-3-4-14(23)9-15/h3-5,8-10,12,18H,6-7,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one?
(1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one has a molecular weight of 409.87 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-15-(3-chlorophenyl)-4,5-dimethoxy-10,14,15-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaen-11-one is sourced from PubChem (CID 7096446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).