N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C21H23N3O4 — CID 76902123

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C21H23N3O4/c25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18/h1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26)
InChIKeyNEKJBMWVGTVEDI-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.17
Rot. Bonds5

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 76902123) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID76902123
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1
InChIInChI=1S/C21H23N3O4/c25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18/h1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26)
InChIKeyNEKJBMWVGTVEDI-UHFFFAOYSA-N
XLogP1.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 76902123) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ccc2N1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is NEKJBMWVGTVEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-17(12-24-8-7-14-3-1-2-4-16(14)11-24)10-22-21(27)15-5-6-18-19(9-15)28-13-20(26)23-18/h1-6,9,17,25H,7-8,10-13H2,(H,22,27)(H,23,26).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 76902123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).