N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C28H31N3O4 — CID 167954819

IUPACN-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC3CCC4CN(C(=O)C5CCc6ccccc65)CCC4C3)cc2N1
InChIInChI=1S/C28H31N3O4/c32-26-16-35-25-10-7-19(14-24(25)30-26)27(33)29-21-8-5-20-15-31(12-11-18(20)13-21)28(34)23-9-6-17-3-1-2-4-22(17)23/h1-4,7,10,14,18,20-21,23H,5-6,8-9,11-13,15-16H2,(H,29,33)(H,30,32)
InChIKeyKQLRPEULNDHPJX-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.49
Rot. Bonds3

About N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 167954819) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID167954819
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC3CCC4CN(C(=O)C5CCc6ccccc65)CCC4C3)cc2N1
InChIInChI=1S/C28H31N3O4/c32-26-16-35-25-10-7-19(14-24(25)30-26)27(33)29-21-8-5-20-15-31(12-11-18(20)13-21)28(34)23-9-6-17-3-1-2-4-22(17)23/h1-4,7,10,14,18,20-21,23H,5-6,8-9,11-13,15-16H2,(H,29,33)(H,30,32)
InChIKeyKQLRPEULNDHPJX-UHFFFAOYSA-N
XLogP3.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
N-(3,3-dimethylcyclopentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 115881758
N-[4-[2-(7-cyano-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 12049910
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 75433522
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-cyclopropyl-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94812762
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 114631273
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
N-[4-(9-fluoro-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 140663126
6-[1-(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886257
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 167954819) is N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NC3CCC4CN(C(=O)C5CCc6ccccc65)CCC4C3)cc2N1.
What is the InChIKey of N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is KQLRPEULNDHPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-26-16-35-25-10-7-19(14-24(25)30-26)27(33)29-21-8-5-20-15-31(12-11-18(20)13-21)28(34)23-9-6-17-3-1-2-4-22(17)23/h1-4,7,10,14,18,20-21,23H,5-6,8-9,11-13,15-16H2,(H,29,33)(H,30,32).
What are the key properties of N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1H-indene-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 167954819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).