5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

C21H16F2N4O2 — CID 177350942

IUPAC5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(C2=C[C@@H]3C(=C2)N3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cn1
InChIInChI=1S/C21H16F2N4O2/c1-11-2-3-12(8-24-11)13-6-17-18(7-13)27(17)19(28)10-26-9-14-16(25-21(26)29)5-4-15(22)20(14)23/h2-8,17H,9-10H2,1H3,(H,25,29)/t17-,27?/m1/s1
InChIKeyKBXAQGQQBSQVGW-MOJDWNGGSA-N
MW394.38 g/mol
LogP3.21
Rot. Bonds3

About 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one

5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (PubChem CID 177350942) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
PubChem CID177350942
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(C2=C[C@@H]3C(=C2)N3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cn1
InChIInChI=1S/C21H16F2N4O2/c1-11-2-3-12(8-24-11)13-6-17-18(7-13)27(17)19(28)10-26-9-14-16(25-21(26)29)5-4-15(22)20(14)23/h2-8,17H,9-10H2,1H3,(H,25,29)/t17-,27?/m1/s1
InChIKeyKBXAQGQQBSQVGW-MOJDWNGGSA-N
XLogP3.21
TPSA65.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The IUPAC name of 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one (CID 177350942) is 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is Cc1ccc(C2=C[C@@H]3C(=C2)N3C(=O)CN2Cc3c(ccc(F)c3F)NC2=O)cn1.
What is the InChIKey of 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
The InChIKey is KBXAQGQQBSQVGW-MOJDWNGGSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-11-2-3-12(8-24-11)13-6-17-18(7-13)27(17)19(28)10-26-9-14-16(25-21(26)29)5-4-15(22)20(14)23/h2-8,17H,9-10H2,1H3,(H,25,29)/t17-,27?/m1/s1.
What are the key properties of 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one?
5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one has a molecular weight of 394.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-[2-[(5R)-3-(6-methyl-3-pyridinyl)-6-azabicyclo[3.1.0]hexa-1,3-dien-6-yl]-2-oxoethyl]-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 177350942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).