3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one

C24H26N4O2 — CID 155275173

IUPAC3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)nc1)C(=O)N(C1CCCCC1)CO2
InChIInChI=1S/C24H26N4O2/c1-17-12-22-21(24(29)27(16-30-22)20-6-3-2-4-7-20)14-19(17)13-18-8-9-23(25-15-18)28-11-5-10-26-28/h5,8-12,14-15,20H,2-4,6-7,13,16H2,1H3
InChIKeyXCQMPOWANSCVIA-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.29
Rot. Bonds4

About 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one

3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one (PubChem CID 155275173) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
PubChem CID155275173
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)nc1)C(=O)N(C1CCCCC1)CO2
InChIInChI=1S/C24H26N4O2/c1-17-12-22-21(24(29)27(16-30-22)20-6-3-2-4-7-20)14-19(17)13-18-8-9-23(25-15-18)28-11-5-10-26-28/h5,8-12,14-15,20H,2-4,6-7,13,16H2,1H3
InChIKeyXCQMPOWANSCVIA-UHFFFAOYSA-N
XLogP4.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one (CID 155275173) is 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one is Cc1cc2c(cc1Cc1ccc(-n3cccn3)nc1)C(=O)N(C1CCCCC1)CO2.
What is the InChIKey of 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one?
The InChIKey is XCQMPOWANSCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-12-22-21(24(29)27(16-30-22)20-6-3-2-4-7-20)14-19(17)13-18-8-9-23(25-15-18)28-11-5-10-26-28/h5,8-12,14-15,20H,2-4,6-7,13,16H2,1H3.
What are the key properties of 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one?
3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 402.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 155275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).