N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide

C23H21N5O2 — CID 166806611

IUPACN-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(N2CCOc3cc(-c4cnn(C)c4)ccc32)n1
InChIInChI=1S/C23H21N5O2/c1-24-23(29)19-11-16-5-3-4-6-18(16)22(26-19)28-9-10-30-21-12-15(7-8-20(21)28)17-13-25-27(2)14-17/h3-8,11-14H,9-10H2,1-2H3,(H,24,29)
InChIKeyGGTMWQUABJARET-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.53
Rot. Bonds3

About N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide

N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide (PubChem CID 166806611) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide
PubChem CID166806611
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide
SMILESCNC(=O)c1cc2ccccc2c(N2CCOc3cc(-c4cnn(C)c4)ccc32)n1
InChIInChI=1S/C23H21N5O2/c1-24-23(29)19-11-16-5-3-4-6-18(16)22(26-19)28-9-10-30-21-12-15(7-8-20(21)28)17-13-25-27(2)14-17/h3-8,11-14H,9-10H2,1-2H3,(H,24,29)
InChIKeyGGTMWQUABJARET-UHFFFAOYSA-N
XLogP3.53
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide (CID 166806611) is N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide is CNC(=O)c1cc2ccccc2c(N2CCOc3cc(-c4cnn(C)c4)ccc32)n1.
What is the InChIKey of N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide?
The InChIKey is GGTMWQUABJARET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-24-23(29)19-11-16-5-3-4-6-18(16)22(26-19)28-9-10-30-21-12-15(7-8-20(21)28)17-13-25-27(2)14-17/h3-8,11-14H,9-10H2,1-2H3,(H,24,29).
What are the key properties of N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide?
N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 166806611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).