methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate

C13H14FN3O3 — CID 177206593

IUPACmethyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)[C@@H]1COCCN1C(N)=N2
InChIInChI=1S/C13H14FN3O3/c1-19-12(18)7-4-8-10-6-20-3-2-17(10)13(15)16-11(8)9(14)5-7/h4-5,10H,2-3,6H2,1H3,(H2,15,16)/t10-/m0/s1
InChIKeyBDHKFWVLPHPYQI-JTQLQIEISA-N
MW279.27 g/mol
LogP0.95
Rot. Bonds1

About methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate

methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate (PubChem CID 177206593) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate.

Molecular Properties

Compound Namemethyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
PubChem CID177206593
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Namemethyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
SMILESCOC(=O)c1cc(F)c2c(c1)[C@@H]1COCCN1C(N)=N2
InChIInChI=1S/C13H14FN3O3/c1-19-12(18)7-4-8-10-6-20-3-2-17(10)13(15)16-11(8)9(14)5-7/h4-5,10H,2-3,6H2,1H3,(H2,15,16)/t10-/m0/s1
InChIKeyBDHKFWVLPHPYQI-JTQLQIEISA-N
XLogP0.95
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate 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

methyl (11bS)-6-amino-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
CID 177206710
(5-amino-7-fluoro-1,2,3,10b-tetrahydropyrrolo[1,2-c]quinazolin-9-yl)-piperidin-1-ylmethanone
CID 177207365
methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
CID 175751429
cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide
CID 177206627
4-(4-methoxycarbonyl-2-pyridinyl)morpholine-3-carboxylic acid
CID 114074932
methyl 8-[1-(3,4-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxaline-6-carboxylate
CID 129030318
methyl 3-(4-formyl-1,4-oxazepan-3-yl)-4-methylbenzoate
CID 157168590
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
methyl 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-cyanobenzoate
CID 146214813
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
tert-butyl (3R)-3-(5-amino-2-methoxycarbonyl-4-pyridinyl)morpholine-4-carboxylate
CID 177204743

Frequently Asked Questions

What is the IUPAC name of methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate?
The IUPAC name of methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate (CID 177206593) is methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate.
What is the SMILES notation for methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate?
The canonical SMILES for methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate is COC(=O)c1cc(F)c2c(c1)[C@@H]1COCCN1C(N)=N2.
What is the InChIKey of methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate?
The InChIKey is BDHKFWVLPHPYQI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-19-12(18)7-4-8-10-6-20-3-2-17(10)13(15)16-11(8)9(14)5-7/h4-5,10H,2-3,6H2,1H3,(H2,15,16)/t10-/m0/s1.
What are the key properties of methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate?
methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate has a molecular weight of 279.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11bR)-6-amino-8-fluoro-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate is sourced from PubChem (CID 177206593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).