7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one

C29H28ClN5O2 — CID 53326415

IUPAC7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccc(CN4CCOCC4)cc3)nc21
InChIInChI=1S/C29H28ClN5O2/c1-32-26-12-11-23(30)17-27(26)35(24-5-3-2-4-6-24)29(36)25-20-34(31-28(25)32)19-22-9-7-21(8-10-22)18-33-13-15-37-16-14-33/h2-12,17,20H,13-16,18-19H2,1H3
InChIKeyVKALDCMAEMVTMA-UHFFFAOYSA-N
MW514.03 g/mol
LogP5.48
Rot. Bonds5

About 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one

7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 53326415) has the molecular formula C29H28ClN5O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
PubChem CID53326415
Molecular FormulaC29H28ClN5O2
Molecular Weight514.03 g/mol
Exact Mass513.19
IUPAC Name7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
SMILESCN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccc(CN4CCOCC4)cc3)nc21
InChIInChI=1S/C29H28ClN5O2/c1-32-26-12-11-23(30)17-27(26)35(24-5-3-2-4-6-24)29(36)25-20-34(31-28(25)32)19-22-9-7-21(8-10-22)18-33-13-15-37-16-14-33/h2-12,17,20H,13-16,18-19H2,1H3
InChIKeyVKALDCMAEMVTMA-UHFFFAOYSA-N
XLogP5.48
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-Chlorophenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2274955
5-(4-Chlorophenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2275223
7-Chloro-2,10-dimethyl-5-phenyl-pyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 53326502
7-Chloro-2-(2-methoxyethyl)-10-methyl-5-phenyl-pyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 53318544
7-Chloro-2-ethyl-10-methyl-5-phenyl-pyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 53318642
7-Chloro-2-(2-dimethylaminoethyl)-10-methyl-5-phenyl-pyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 53326414
5-(4-Chlorophenyl)-6-(2-fluoro-4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 57898016
5-(4-Chlorophenyl)-6-(3-fluoro-4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 57898095
5-(4-Chlorophenyl)-6-(3-fluoro-4-morpholin-4-ylphenyl)-2-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 69505076
7-Chloro-10-methyl-5-phenyl-2-(4-pyridylmethyl)pyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 71592653
5-(4-Chloro-phenyl)-6-(4-morpholin-4-yl-phenyl)-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 11583894
7-Chloro-2-ethenyl-10-methyl-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one
CID 53357558

Frequently Asked Questions

What is the IUPAC name of 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one (CID 53326415) is 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one is CN1c2ccc(Cl)cc2N(c2ccccc2)C(=O)c2cn(Cc3ccc(CN4CCOCC4)cc3)nc21.
What is the InChIKey of 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is VKALDCMAEMVTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2/c1-32-26-12-11-23(30)17-27(26)35(24-5-3-2-4-6-24)29(36)25-20-34(31-28(25)32)19-22-9-7-21(8-10-22)18-33-13-15-37-16-14-33/h2-12,17,20H,13-16,18-19H2,1H3.
What are the key properties of 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one?
7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 514.03 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-10-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5-phenylpyrazolo[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 53326415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).