N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide

C24H21ClFN5O3 — CID 157361284

IUPACN-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)c1ncno1)c1ccc2cnc(CC3CCOCC3)nc2c1
InChIInChI=1S/C24H21ClFN5O3/c25-18-4-3-15(10-19(18)26)22(24-28-13-29-34-24)31-23(32)16-1-2-17-12-27-21(30-20(17)11-16)9-14-5-7-33-8-6-14/h1-4,10-14,22H,5-9H2,(H,31,32)
InChIKeyBIRADBDSHCPEIN-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.29
Rot. Bonds6

About N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide

N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide (PubChem CID 157361284) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
PubChem CID157361284
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC NameN-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(F)c1)c1ncno1)c1ccc2cnc(CC3CCOCC3)nc2c1
InChIInChI=1S/C24H21ClFN5O3/c25-18-4-3-15(10-19(18)26)22(24-28-13-29-34-24)31-23(32)16-1-2-17-12-27-21(30-20(17)11-16)9-14-5-7-33-8-6-14/h1-4,10-14,22H,5-9H2,(H,31,32)
InChIKeyBIRADBDSHCPEIN-UHFFFAOYSA-N
XLogP4.29
TPSA103.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide (CID 157361284) is N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide is O=C(NC(c1ccc(Cl)c(F)c1)c1ncno1)c1ccc2cnc(CC3CCOCC3)nc2c1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is BIRADBDSHCPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c25-18-4-3-15(10-19(18)26)22(24-28-13-29-34-24)31-23(32)16-1-2-17-12-27-21(30-20(17)11-16)9-14-5-7-33-8-6-14/h1-4,10-14,22H,5-9H2,(H,31,32).
What are the key properties of N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide?
N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 157361284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).