tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

C47H42Cl2N4O8 — CID 66923131

About tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate

tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (PubChem CID 66923131) has the molecular formula C47H42Cl2N4O8 and a molecular weight of 861.78 g/mol. Its IUPAC name is tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
• PubChem CID: 66923131
• Molecular Formula: C47H42Cl2N4O8
• Molecular Weight: 861.78 g/mol
• Exact Mass: 860.24
• IUPAC Name: tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate
• SMILES: COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)N3
• InChI: InChI=1S/C47H42Cl2N4O8/c1-47(2,3)61-46(57)53-25-33-23-41-38(51-44(55)42(60-41)31-16-18-34(19-17-31)59-26-35-36(48)6-5-7-37(35)49)21-32(33)22-40(53)43(54)52-39(45(56)58-4)20-27-8-12-29(13-9-27)30-14-10-28(24-50)11-15-30/h5-19,21,23,39-40,42H,20,22,25-26H2,1-4H3,(H,51,55)(H,52,54)/t39-,40?,42?/m0/s1
• InChIKey: OEURQZDPWFOKMU-BGLVMXALSA-N
• XLogP: 8.75
• TPSA: 156.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.78
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The IUPAC name of tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate (CID 66923131) is tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate.

What is the SMILES notation for tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The canonical SMILES for tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is COC(=O)[C@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)C1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)OC(c1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)N3.

What is the InChIKey of tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

The InChIKey is OEURQZDPWFOKMU-BGLVMXALSA-N. The full InChI is InChI=1S/C47H42Cl2N4O8/c1-47(2,3)61-46(57)53-25-33-23-41-38(51-44(55)42(60-41)31-16-18-34(19-17-31)59-26-35-36(48)6-5-7-37(35)49)21-32(33)22-40(53)43(54)52-39(45(56)58-4)20-27-8-12-29(13-9-27)30-14-10-28(24-50)11-15-30/h5-19,21,23,39-40,42H,20,22,25-26H2,1-4H3,(H,51,55)(H,52,54)/t39-,40?,42?/m0/s1.

What are the key properties of tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate?

tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate has a molecular weight of 861.78 g/mol, XLogP of 8.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[[(2S)-3-[4-(4-cyanophenyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-7-carboxylate is sourced from PubChem (CID 66923131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).