[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

C29H26ClF2N5O6 — CID 155044946

About [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (PubChem CID 155044946) has the molecular formula C29H26ClF2N5O6 and a molecular weight of 614.01 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• PubChem CID: 155044946
• Molecular Formula: C29H26ClF2N5O6
• Molecular Weight: 614.01 g/mol
• Exact Mass: 613.15
• IUPAC Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cn2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1
• InChI: InChI=1S/C29H26ClF2N5O6/c1-36(28(41)42)19-7-3-16(4-8-19)25(38)34-22(13-18-6-5-17(31)14-33-18)26(39)37-12-2-11-29(15-37)23-21(35-27(40)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,38)(H,35,40)(H,41,42)/t22-,29-/m0/s1
• InChIKey: YVPYOKATBQUQFC-ZTOMLWHTSA-N
• XLogP: 4.55
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid (CID 155044946) is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid.

What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(C(=O)N[C@@H](Cc2ccc(F)cn2)C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cc1.

What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

The InChIKey is YVPYOKATBQUQFC-ZTOMLWHTSA-N. The full InChI is InChI=1S/C29H26ClF2N5O6/c1-36(28(41)42)19-7-3-16(4-8-19)25(38)34-22(13-18-6-5-17(31)14-33-18)26(39)37-12-2-11-29(15-37)23-21(35-27(40)43-29)10-9-20(30)24(23)32/h3-10,14,22H,2,11-13,15H2,1H3,(H,34,38)(H,35,40)(H,41,42)/t22-,29-/m0/s1.

What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid?

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid has a molecular weight of 614.01 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-(5-fluoro-2-pyridinyl)-1-oxopropan-2-yl]carbamoyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 155044946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).