tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate

C25H28F2N2O6 — CID 168975411

IUPACtert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2c(F)ccc3c2OCN(C(=O)OC(C)(C)C)C3)cc1N1CCOCC1
InChIInChI=1S/C25H28F2N2O6/c1-25(2,3)35-24(31)29-13-15-5-6-18(26)21(22(15)34-14-29)16-12-20(28-7-9-33-10-8-28)17(11-19(16)27)23(30)32-4/h5-6,11-12H,7-10,13-14H2,1-4H3
InChIKeyISFSAVJTOKDOSE-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.34
Rot. Bonds3

About tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate

tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate (PubChem CID 168975411) has the molecular formula C25H28F2N2O6 and a molecular weight of 490.50 g/mol. Its IUPAC name is tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
PubChem CID168975411
Molecular FormulaC25H28F2N2O6
Molecular Weight490.50 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2c(F)ccc3c2OCN(C(=O)OC(C)(C)C)C3)cc1N1CCOCC1
InChIInChI=1S/C25H28F2N2O6/c1-25(2,3)35-24(31)29-13-15-5-6-18(26)21(22(15)34-14-29)16-12-20(28-7-9-33-10-8-28)17(11-19(16)27)23(30)32-4/h5-6,11-12H,7-10,13-14H2,1-4H3
InChIKeyISFSAVJTOKDOSE-UHFFFAOYSA-N
XLogP4.34
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoate
CID 170015844
1-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-4-(2-methoxyethyl)piperazine-2-carboxylic acid
CID 168975580
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl (2R,5S)-4-[3,5-dichloro-4-[8-[2-fluoro-4-methoxycarbonyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]-2,5-dimethylpiperazine-1-carboxylate
CID 168975690
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
CID 168975594
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate (CID 168975411) is tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate is COC(=O)c1cc(F)c(-c2c(F)ccc3c2OCN(C(=O)OC(C)(C)C)C3)cc1N1CCOCC1.
What is the InChIKey of tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
The InChIKey is ISFSAVJTOKDOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O6/c1-25(2,3)35-24(31)29-13-15-5-6-18(26)21(22(15)34-14-29)16-12-20(28-7-9-33-10-8-28)17(11-19(16)27)23(30)32-4/h5-6,11-12H,7-10,13-14H2,1-4H3.
What are the key properties of tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate?
tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carboxylate is sourced from PubChem (CID 168975411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).