6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C19H25N3O4 — CID 56907101

IUPAC6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)cc21
InChIInChI=1S/C19H25N3O4/c1-21-14-9-13(3-4-15(14)26-10-17(21)24)18(25)22-8-5-16-19(11-22,12-23)6-2-7-20-16/h3-4,9,16,20,23H,2,5-8,10-12H2,1H3/t16-,19-/m1/s1
InChIKeyBSHCNOFGIGTVQA-VQIMIIECSA-N
MW359.43 g/mol
LogP0.62
Rot. Bonds2

About 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 56907101) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID56907101
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)cc21
InChIInChI=1S/C19H25N3O4/c1-21-14-9-13(3-4-15(14)26-10-17(21)24)18(25)22-8-5-16-19(11-22,12-23)6-2-7-20-16/h3-4,9,16,20,23H,2,5-8,10-12H2,1H3/t16-,19-/m1/s1
InChIKeyBSHCNOFGIGTVQA-VQIMIIECSA-N
XLogP0.62
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
3-methyl-9-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 118784014
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
N-[[1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methyl]furan-3-carboxamide
CID 131908186

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 56907101) is 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CC[C@H]4NCCC[C@]4(CO)C3)cc21.
What is the InChIKey of 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is BSHCNOFGIGTVQA-VQIMIIECSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-21-14-9-13(3-4-15(14)26-10-17(21)24)18(25)22-8-5-16-19(11-22,12-23)6-2-7-20-16/h3-4,9,16,20,23H,2,5-8,10-12H2,1H3/t16-,19-/m1/s1.
What are the key properties of 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 56907101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).