(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C24H18N4O3 — CID 25347339

IUPAC(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C24H18N4O3/c25-23(29)22-14-28(20-7-3-4-8-21(20)31-22)24(30)17-13-19(15-9-11-26-12-10-15)27-18-6-2-1-5-16(17)18/h1-13,22H,14H2,(H2,25,29)/t22-/m1/s1
InChIKeyJXLNPTBTVZEQPR-JOCHJYFZSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds3

About (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25347339) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25347339
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c2ccccc2O1
InChIInChI=1S/C24H18N4O3/c25-23(29)22-14-28(20-7-3-4-8-21(20)31-22)24(30)17-13-19(15-9-11-26-12-10-15)27-18-6-2-1-5-16(17)18/h1-13,22H,14H2,(H2,25,29)/t22-/m1/s1
InChIKeyJXLNPTBTVZEQPR-JOCHJYFZSA-N
XLogP3.19
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25347339) is (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)c2ccccc2O1.
What is the InChIKey of (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JXLNPTBTVZEQPR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18N4O3/c25-23(29)22-14-28(20-7-3-4-8-21(20)31-22)24(30)17-13-19(15-9-11-26-12-10-15)27-18-6-2-1-5-16(17)18/h1-13,22H,14H2,(H2,25,29)/t22-/m1/s1.
What are the key properties of (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-pyridin-4-ylquinoline-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25347339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).