N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide

C30H25ClFN5O4 — CID 165133751

About N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide

N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide (PubChem CID 165133751) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide
• PubChem CID: 165133751
• Molecular Formula: C30H25ClFN5O4
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(Cn2ccccc2=O)cc1)Nc1cncc(N2CC[C@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1
• InChI: InChI=1S/C30H25ClFN5O4/c31-23-8-9-24-27(28(23)32)30(41-29(40)35-24)10-12-37(18-30)22-14-21(15-33-16-22)34-25(38)13-19-4-6-20(7-5-19)17-36-11-2-1-3-26(36)39/h1-9,11,14-16H,10,12-13,17-18H2,(H,34,38)(H,35,40)/t30-/m1/s1
• InChIKey: BJZFSZGJWSZYHX-SSEXGKCCSA-N
• XLogP: 4.93
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide?

The IUPAC name of N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide (CID 165133751) is N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide?

The canonical SMILES for N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide is O=C(Cc1ccc(Cn2ccccc2=O)cc1)Nc1cncc(N2CC[C@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1.

What is the InChIKey of N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide?

The InChIKey is BJZFSZGJWSZYHX-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c31-23-8-9-24-27(28(23)32)30(41-29(40)35-24)10-12-37(18-30)22-14-21(15-33-16-22)34-25(38)13-19-4-6-20(7-5-19)17-36-11-2-1-3-26(36)39/h1-9,11,14-16H,10,12-13,17-18H2,(H,34,38)(H,35,40)/t30-/m1/s1.

What are the key properties of N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide?

N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide has a molecular weight of 574.01 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-pyridinyl]-2-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide is sourced from PubChem (CID 165133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).