tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate

C37H40Cl2FN3O7 — CID 168975427

IUPACtert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2Cl)C3)cc1N1CCOCC1
InChIInChI=1S/C37H40Cl2FN3O7/c1-37(2,3)50-36(46)42-10-8-22(9-11-42)24-16-28(38)32(29(39)17-24)34(44)43-20-23-6-5-7-25(33(23)49-21-43)26-19-31(41-12-14-48-15-13-41)27(18-30(26)40)35(45)47-4/h5-7,16-19,22H,8-15,20-21H2,1-4H3
InChIKeyKJBVFRPVXAPBMP-UHFFFAOYSA-N
MW728.65 g/mol
LogP7.53
Rot. Bonds5

About tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate (PubChem CID 168975427) has the molecular formula C37H40Cl2FN3O7 and a molecular weight of 728.65 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate
PubChem CID168975427
Molecular FormulaC37H40Cl2FN3O7
Molecular Weight728.65 g/mol
Exact Mass727.22
IUPAC Nametert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2Cl)C3)cc1N1CCOCC1
InChIInChI=1S/C37H40Cl2FN3O7/c1-37(2,3)50-36(46)42-10-8-22(9-11-42)24-16-28(38)32(29(39)17-24)34(44)43-20-23-6-5-7-25(33(23)49-21-43)26-19-31(41-12-14-48-15-13-41)27(18-30(26)40)35(45)47-4/h5-7,16-19,22H,8-15,20-21H2,1-4H3
InChIKeyKJBVFRPVXAPBMP-UHFFFAOYSA-N
XLogP7.53
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.65
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate (CID 168975427) is tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate is COC(=O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(C4CCN(C(=O)OC(C)(C)C)CC4)cc2Cl)C3)cc1N1CCOCC1.
What is the InChIKey of tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate?
The InChIKey is KJBVFRPVXAPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2FN3O7/c1-37(2,3)50-36(46)42-10-8-22(9-11-42)24-16-28(38)32(29(39)17-24)34(44)43-20-23-6-5-7-25(33(23)49-21-43)26-19-31(41-12-14-48-15-13-41)27(18-30(26)40)35(45)47-4/h5-7,16-19,22H,8-15,20-21H2,1-4H3.
What are the key properties of tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate has a molecular weight of 728.65 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-dichloro-4-[8-(2-fluoro-4-methoxycarbonyl-5-morpholin-4-ylphenyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 168975427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).