5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide

C26H29ClFN3O3 — CID 50742858

IUPAC5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NC1CCCCC1
InChIInChI=1S/C26H29ClFN3O3/c27-22-16-19(28)14-13-18(22)17-31-23-11-5-4-10-21(23)25(33)30(26(31)34)15-7-6-12-24(32)29-20-8-2-1-3-9-20/h4-5,10-11,13-14,16,20H,1-3,6-9,12,15,17H2,(H,29,32)
InChIKeyNBTLPNMLAKUDSS-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.62
Rot. Bonds8

About 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide

5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide (PubChem CID 50742858) has the molecular formula C26H29ClFN3O3 and a molecular weight of 485.99 g/mol. Its IUPAC name is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide.

Molecular Properties

Compound Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide
PubChem CID50742858
Molecular FormulaC26H29ClFN3O3
Molecular Weight485.99 g/mol
Exact Mass485.19
IUPAC Name5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NC1CCCCC1
InChIInChI=1S/C26H29ClFN3O3/c27-22-16-19(28)14-13-18(22)17-31-23-11-5-4-10-21(23)25(33)30(26(31)34)15-7-6-12-24(32)29-20-8-2-1-3-9-20/h4-5,10-11,13-14,16,20H,1-3,6-9,12,15,17H2,(H,29,32)
InChIKeyNBTLPNMLAKUDSS-UHFFFAOYSA-N
XLogP4.62
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide?
The IUPAC name of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide (CID 50742858) is 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide.
What is the SMILES notation for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide?
The canonical SMILES for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide is O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NC1CCCCC1.
What is the InChIKey of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide?
The InChIKey is NBTLPNMLAKUDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O3/c27-22-16-19(28)14-13-18(22)17-31-23-11-5-4-10-21(23)25(33)30(26(31)34)15-7-6-12-24(32)29-20-8-2-1-3-9-20/h4-5,10-11,13-14,16,20H,1-3,6-9,12,15,17H2,(H,29,32).
What are the key properties of 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide?
5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide has a molecular weight of 485.99 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-chloro-4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-cyclohexylpentanamide is sourced from PubChem (CID 50742858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).