methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

C29H26ClFN4O6 — CID 140772880

About methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 140772880) has the molecular formula C29H26ClFN4O6 and a molecular weight of 581.00 g/mol. Its IUPAC name is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 140772880
• Molecular Formula: C29H26ClFN4O6
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.15
• IUPAC Name: methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
• InChI: InChI=1S/C29H26ClFN4O6/c1-40-27(38)32-21-9-4-18(5-10-21)25(36)33-24(14-17-2-7-20(31)8-3-17)26(37)35-13-12-29(16-35)22-15-19(30)6-11-23(22)34-28(39)41-29/h2-11,15,24H,12-14,16H2,1H3,(H,32,38)(H,33,36)(H,34,39)/t24-,29-/m0/s1
• InChIKey: AMLACOQDTVALHL-OUTSHDOLSA-N
• XLogP: 4.69
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate (CID 140772880) is methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.

What is the InChIKey of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?

The InChIKey is AMLACOQDTVALHL-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H26ClFN4O6/c1-40-27(38)32-21-9-4-18(5-10-21)25(36)33-24(14-17-2-7-20(31)8-3-17)26(37)35-13-12-29(16-35)22-15-19(30)6-11-23(22)34-28(39)41-29/h2-11,15,24H,12-14,16H2,1H3,(H,32,38)(H,33,36)(H,34,39)/t24-,29-/m0/s1.

What are the key properties of methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate?

methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 581.00 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 140772880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).