(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

C22H19Cl2N3O3 — CID 1480608

IUPAC(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
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3-c3cc(Cl)ccc3Cl)C(=O)N1CC2
InChIInChI=1S/C22H19Cl2N3O3/c1-29-20-7-12-5-6-26-17(14(12)9-21(20)30-2)10-18-15(22(26)28)11-25-27(18)19-8-13(23)3-4-16(19)24/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyUNLXDXQWPJUZNZ-KRWDZBQOSA-N
MW444.32 g/mol
LogP4.49
Rot. Bonds3

About (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

(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 (PubChem CID 1480608) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1480608
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name(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
SMILESCOc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3-c3cc(Cl)ccc3Cl)C(=O)N1CC2
InChIInChI=1S/C22H19Cl2N3O3/c1-29-20-7-12-5-6-26-17(14(12)9-21(20)30-2)10-18-15(22(26)28)11-25-27(18)19-8-13(23)3-4-16(19)24/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t17-/m0/s1
InChIKeyUNLXDXQWPJUZNZ-KRWDZBQOSA-N
XLogP4.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(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
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
4-[(4-chlorophenyl)methyl]-9,10-dimethoxy-1,6,7,11b-tetrahydropyrimido[6,1-a]isoquinolin-2-one
CID 13171276
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
1-[1-(2,4-dichlorophenyl)-8,9-dimethoxy-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl]ethanone
CID 171984075
(13aR)-12-ethyl-2-hydroxy-3-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
CID 10829824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3-c3cc(Cl)ccc3Cl)C(=O)N1CC2.
What is the InChIKey of (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?
The InChIKey is UNLXDXQWPJUZNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-29-20-7-12-5-6-26-17(14(12)9-21(20)30-2)10-18-15(22(26)28)11-25-27(18)19-8-13(23)3-4-16(19)24/h3-4,7-9,11,17H,5-6,10H2,1-2H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.32 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).