7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine

C36H30ClN5O3 — CID 155812747

IUPAC7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
SMILESCOc1ccc(C2=Nc3c(C)nn(-c4ccccc4)c3NC(c3ccc(Oc4ccnc5cc(Cl)ccc45)c(OC)c3)C2)cc1
InChIInChI=1S/C36H30ClN5O3/c1-22-35-36(42(41-22)26-7-5-4-6-8-26)40-30(21-29(39-35)23-9-13-27(43-2)14-10-23)24-11-16-33(34(19-24)44-3)45-32-17-18-38-31-20-25(37)12-15-28(31)32/h4-20,30,40H,21H2,1-3H3
InChIKeyAKTNZPYDRVCTIX-UHFFFAOYSA-N
MW616.12 g/mol
LogP8.87
Rot. Bonds7

About 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine

7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine (PubChem CID 155812747) has the molecular formula C36H30ClN5O3 and a molecular weight of 616.12 g/mol. Its IUPAC name is 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
PubChem CID155812747
Molecular FormulaC36H30ClN5O3
Molecular Weight616.12 g/mol
Exact Mass615.20
IUPAC Name7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
SMILESCOc1ccc(C2=Nc3c(C)nn(-c4ccccc4)c3NC(c3ccc(Oc4ccnc5cc(Cl)ccc45)c(OC)c3)C2)cc1
InChIInChI=1S/C36H30ClN5O3/c1-22-35-36(42(41-22)26-7-5-4-6-8-26)40-30(21-29(39-35)23-9-13-27(43-2)14-10-23)24-11-16-33(34(19-24)44-3)45-32-17-18-38-31-20-25(37)12-15-28(31)32/h4-20,30,40H,21H2,1-3H3
InChIKeyAKTNZPYDRVCTIX-UHFFFAOYSA-N
XLogP8.87
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.12
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The IUPAC name of 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine (CID 155812747) is 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine.
What is the SMILES notation for 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The canonical SMILES for 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine is COc1ccc(C2=Nc3c(C)nn(-c4ccccc4)c3NC(c3ccc(Oc4ccnc5cc(Cl)ccc45)c(OC)c3)C2)cc1.
What is the InChIKey of 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The InChIKey is AKTNZPYDRVCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN5O3/c1-22-35-36(42(41-22)26-7-5-4-6-8-26)40-30(21-29(39-35)23-9-13-27(43-2)14-10-23)24-11-16-33(34(19-24)44-3)45-32-17-18-38-31-20-25(37)12-15-28(31)32/h4-20,30,40H,21H2,1-3H3.
What are the key properties of 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine has a molecular weight of 616.12 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(7-chloroquinolin-4-yl)oxy-3-methoxyphenyl]-5-(4-methoxyphenyl)-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine is sourced from PubChem (CID 155812747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).