(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H25N3O5 — CID 9101163

IUPAC(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1
InChIInChI=1S/C23H25N3O5/c1-2-13-24-22(28)20-15-26(17-9-4-5-10-18(17)30-20)21(27)12-7-14-25-16-8-3-6-11-19(16)31-23(25)29/h3-6,8-11,20H,2,7,12-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeySKKURSNJNHPJIZ-HXUWFJFHSA-N
MW423.47 g/mol
LogP2.70
Rot. Bonds7

About (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9101163) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9101163
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1
InChIInChI=1S/C23H25N3O5/c1-2-13-24-22(28)20-15-26(17-9-4-5-10-18(17)30-20)21(27)12-7-14-25-16-8-3-6-11-19(16)31-23(25)29/h3-6,8-11,20H,2,7,12-15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeySKKURSNJNHPJIZ-HXUWFJFHSA-N
XLogP2.70
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-oxo-3-[(2S)-2-(propylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propyl]carbamate
CID 9425323
(2S)-4-(2-phenylsulfanylacetyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101031
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-oxocinnolin-1-yl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9088783
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
(2R)-4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9109044
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
(2R)-4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39911811
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9101163) is (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)c2ccccc2O1.
What is the InChIKey of (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SKKURSNJNHPJIZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-2-13-24-22(28)20-15-26(17-9-4-5-10-18(17)30-20)21(27)12-7-14-25-16-8-3-6-11-19(16)31-23(25)29/h3-6,8-11,20H,2,7,12-15H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9101163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).