7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine

C32H27ClN4O — CID 89017080

IUPAC7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine
SMILESC=C1C(Cc2ccc3ccccc3c2)N=C(c2cn[nH]c2)c2cc(Cl)ccc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C32H27ClN4O/c1-21-30(16-23-7-10-24-5-3-4-6-25(24)15-23)36-32(26-18-34-35-19-26)29-17-27(33)11-14-31(29)37(21)20-22-8-12-28(38-2)13-9-22/h3-15,17-19,30H,1,16,20H2,2H3,(H,34,35)
InChIKeyBHOUKRIYPQIYMM-UHFFFAOYSA-N
MW519.05 g/mol
LogP7.21
Rot. Bonds6

About 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine

7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine (PubChem CID 89017080) has the molecular formula C32H27ClN4O and a molecular weight of 519.05 g/mol. Its IUPAC name is 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine
PubChem CID89017080
Molecular FormulaC32H27ClN4O
Molecular Weight519.05 g/mol
Exact Mass518.19
IUPAC Name7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine
SMILESC=C1C(Cc2ccc3ccccc3c2)N=C(c2cn[nH]c2)c2cc(Cl)ccc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C32H27ClN4O/c1-21-30(16-23-7-10-24-5-3-4-6-25(24)15-23)36-32(26-18-34-35-19-26)29-17-27(33)11-14-31(29)37(21)20-22-8-12-28(38-2)13-9-22/h3-15,17-19,30H,1,16,20H2,2H3,(H,34,35)
InChIKeyBHOUKRIYPQIYMM-UHFFFAOYSA-N
XLogP7.21
TPSA53.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine (CID 89017080) is 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine is C=C1C(Cc2ccc3ccccc3c2)N=C(c2cn[nH]c2)c2cc(Cl)ccc2N1Cc1ccc(OC)cc1.
What is the InChIKey of 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine?
The InChIKey is BHOUKRIYPQIYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O/c1-21-30(16-23-7-10-24-5-3-4-6-25(24)15-23)36-32(26-18-34-35-19-26)29-17-27(33)11-14-31(29)37(21)20-22-8-12-28(38-2)13-9-22/h3-15,17-19,30H,1,16,20H2,2H3,(H,34,35).
What are the key properties of 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine?
7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine has a molecular weight of 519.05 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(4-methoxyphenyl)methyl]-2-methylidene-3-(naphthalen-2-ylmethyl)-5-(1H-pyrazol-4-yl)-3H-1,4-benzodiazepine is sourced from PubChem (CID 89017080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).