2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

C22H21F2N3O2 — CID 146470523

IUPAC2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccn2c(=O)c3cc(C4CC4)ccc3nc12
InChIInChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)25-20(28)16-2-1-11-27-19(16)26-18-6-5-14(13-3-4-13)12-17(18)21(27)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,25,28)
InChIKeyMTDAHYCAQCESTK-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.03
Rot. Bonds3

About 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide

2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (PubChem CID 146470523) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
PubChem CID146470523
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccn2c(=O)c3cc(C4CC4)ccc3nc12
InChIInChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)25-20(28)16-2-1-11-27-19(16)26-18-6-5-14(13-3-4-13)12-17(18)21(27)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,25,28)
InChIKeyMTDAHYCAQCESTK-UHFFFAOYSA-N
XLogP4.03
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide (CID 146470523) is 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is O=C(NC1CCC(F)(F)CC1)c1cccn2c(=O)c3cc(C4CC4)ccc3nc12.
What is the InChIKey of 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
The InChIKey is MTDAHYCAQCESTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)25-20(28)16-2-1-11-27-19(16)26-18-6-5-14(13-3-4-13)12-17(18)21(27)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,25,28).
What are the key properties of 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide?
2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(4,4-difluorocyclohexyl)-11-oxopyrido[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 146470523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).