8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

C18H21FN2O3 — CID 172637365

IUPAC8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CC3CC4CCCCC4NC3=O)cc2N1
InChIInChI=1S/C18H21FN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h6-7,11-12,14H,1-5,8-9H2,(H,20,22)(H,21,23)
InChIKeyUNBYBROZHYONME-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.39
Rot. Bonds2

About 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 172637365) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID172637365
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(CC3CC4CCCCC4NC3=O)cc2N1
InChIInChI=1S/C18H21FN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h6-7,11-12,14H,1-5,8-9H2,(H,20,22)(H,21,23)
InChIKeyUNBYBROZHYONME-UHFFFAOYSA-N
XLogP2.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azd-9977
CID 118599727
2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
CID 135567452
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
6-(4-Phenyl-piperazin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 9967004
6-[4-(4-Methoxy-phenyl)-piperidin-1-ylmethyl]-4H-benzo[1,4]oxazin-3-one
CID 10545941
6-(4-p-Tolyl-piperidin-1-ylmethyl)-4H-benzo[1,4]oxazin-3-one
CID 10854370
2-(3-Aminomethyl-phenyl)-4-[5-(2,6-dimethyl-piperidin-1-yl)-pentyl]-4H-benzo[1,4]oxazin-3-one
CID 18675252
2-(3-methoxyphenyl)-N-[1-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperidin-4-yl]acetamide
CID 44206730
Lu AE51090
CID 44207909
7-fluoro-4-oxo-N-(1-((3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)methyl)piperidin-4-yl)-4H-chromene-2-carboxamide
CID 44417939
6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 46926682
2-methyl-6-[(4-phenylpiperidin-1-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 66716724

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 172637365) is 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(CC3CC4CCCCC4NC3=O)cc2N1.
What is the InChIKey of 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UNBYBROZHYONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h6-7,11-12,14H,1-5,8-9H2,(H,20,22)(H,21,23).
What are the key properties of 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 332.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[(2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 172637365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).