(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H24N4O3 — CID 25329490

IUPAC(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C26H24N4O3/c1-2-15-27-25(31)24-16-29(22-9-5-6-10-23(22)33-24)26(32)18-11-13-19(14-12-18)30-17-28-20-7-3-4-8-21(20)30/h3-14,17,24H,2,15-16H2,1H3,(H,27,31)/t24-/m1/s1
InChIKeyAEQGFRYYGHVUFQ-XMMPIXPASA-N
MW440.50 g/mol
LogP3.96
Rot. Bonds5

About (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25329490) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25329490
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)c2ccccc2O1
InChIInChI=1S/C26H24N4O3/c1-2-15-27-25(31)24-16-29(22-9-5-6-10-23(22)33-24)26(32)18-11-13-19(14-12-18)30-17-28-20-7-3-4-8-21(20)30/h3-14,17,24H,2,15-16H2,1H3,(H,27,31)/t24-/m1/s1
InChIKeyAEQGFRYYGHVUFQ-XMMPIXPASA-N
XLogP3.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
4-[[4-(benzimidazol-1-yl)benzoyl]amino]-N-propylbenzamide
CID 55948136
(2S)-4-(5-acetylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088789
(2R)-4-(3-methylthiophene-2-carbonyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911686
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
4-[4-(ethylsulfonylamino)benzoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260872
4-(benzimidazol-1-yl)-N-[(2S)-pentan-2-yl]benzamide
CID 30332300
4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 40791013
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
[4-(benzimidazol-1-yl)phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 41038540
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25329490) is (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AEQGFRYYGHVUFQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-15-27-25(31)24-16-29(22-9-5-6-10-23(22)33-24)26(32)18-11-13-19(14-12-18)30-17-28-20-7-3-4-8-21(20)30/h3-14,17,24H,2,15-16H2,1H3,(H,27,31)/t24-/m1/s1.
What are the key properties of (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(benzimidazol-1-yl)benzoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25329490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).