7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one

C22H23ClFN3O — CID 135811823

IUPAC7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2ccc(F)cc2)C2CCCCC2)nc2cc(Cl)ccc12
InChIInChI=1S/C22H23ClFN3O/c23-16-8-11-19-20(12-16)25-21(26-22(19)28)14-27(18-4-2-1-3-5-18)13-15-6-9-17(24)10-7-15/h6-12,18H,1-5,13-14H2,(H,25,26,28)
InChIKeyPKMCESTYXPQKIB-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.05
Rot. Bonds5

About 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one

7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135811823) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135811823
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2ccc(F)cc2)C2CCCCC2)nc2cc(Cl)ccc12
InChIInChI=1S/C22H23ClFN3O/c23-16-8-11-19-20(12-16)25-21(26-22(19)28)14-27(18-4-2-1-3-5-18)13-15-6-9-17(24)10-7-15/h6-12,18H,1-5,13-14H2,(H,25,26,28)
InChIKeyPKMCESTYXPQKIB-UHFFFAOYSA-N
XLogP5.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one (CID 135811823) is 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN(Cc2ccc(F)cc2)C2CCCCC2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is PKMCESTYXPQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c23-16-8-11-19-20(12-16)25-21(26-22(19)28)14-27(18-4-2-1-3-5-18)13-15-6-9-17(24)10-7-15/h6-12,18H,1-5,13-14H2,(H,25,26,28).
What are the key properties of 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 399.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[cyclohexyl-[(4-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135811823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).