cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate

C24H25ClN4O4 — CID 123960931

IUPACcyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate
SMILESO=C(Cc1ccc(Cl)cc1)Nn1nc(CNC(=O)OC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H25ClN4O4/c25-17-12-10-16(11-13-17)14-22(30)28-29-23(31)20-9-5-4-8-19(20)21(27-29)15-26-24(32)33-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,32)(H,28,30)
InChIKeyNBDZVFHKVCDNJP-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.92
Rot. Bonds6

About cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate

cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate (PubChem CID 123960931) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate
PubChem CID123960931
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Namecyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate
SMILESO=C(Cc1ccc(Cl)cc1)Nn1nc(CNC(=O)OC2CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C24H25ClN4O4/c25-17-12-10-16(11-13-17)14-22(30)28-29-23(31)20-9-5-4-8-19(20)21(27-29)15-26-24(32)33-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,32)(H,28,30)
InChIKeyNBDZVFHKVCDNJP-UHFFFAOYSA-N
XLogP3.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate?
The IUPAC name of cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate (CID 123960931) is cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate.
What is the SMILES notation for cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate?
The canonical SMILES for cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate is O=C(Cc1ccc(Cl)cc1)Nn1nc(CNC(=O)OC2CCCCC2)c2ccccc2c1=O.
What is the InChIKey of cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate?
The InChIKey is NBDZVFHKVCDNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c25-17-12-10-16(11-13-17)14-22(30)28-29-23(31)20-9-5-4-8-19(20)21(27-29)15-26-24(32)33-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,26,32)(H,28,30).
What are the key properties of cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate?
cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate has a molecular weight of 468.94 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[[3-[[2-(4-chlorophenyl)acetyl]amino]-4-oxophthalazin-1-yl]methyl]carbamate is sourced from PubChem (CID 123960931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).