N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide

C27H26ClFN4O5 — CID 126568163

About N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide

N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide (PubChem CID 126568163) has the molecular formula C27H26ClFN4O5 and a molecular weight of 540.98 g/mol. Its IUPAC name is N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide
• PubChem CID: 126568163
• Molecular Formula: C27H26ClFN4O5
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide
• SMILES: O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](CC3CC3)NC(=O)c3cc4cc(O)ccc4[nH]3)C2)O1
• InChI: InChI=1S/C27H26ClFN4O5/c28-17-5-7-19-22(23(17)29)27(38-26(37)32-19)8-1-9-33(13-27)25(36)21(10-14-2-3-14)31-24(35)20-12-15-11-16(34)4-6-18(15)30-20/h4-7,11-12,14,21,30,34H,1-3,8-10,13H2,(H,31,35)(H,32,37)/t21-,27-/m0/s1
• InChIKey: ATTYUHVZULSWDL-IDISGSTGSA-N
• XLogP: 4.64
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide (CID 126568163) is N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)[C@H](CC3CC3)NC(=O)c3cc4cc(O)ccc4[nH]3)C2)O1.

What is the InChIKey of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide?

The InChIKey is ATTYUHVZULSWDL-IDISGSTGSA-N. The full InChI is InChI=1S/C27H26ClFN4O5/c28-17-5-7-19-22(23(17)29)27(38-26(37)32-19)8-1-9-33(13-27)25(36)21(10-14-2-3-14)31-24(35)20-12-15-11-16(34)4-6-18(15)30-20/h4-7,11-12,14,21,30,34H,1-3,8-10,13H2,(H,31,35)(H,32,37)/t21-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide?

N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide has a molecular weight of 540.98 g/mol, XLogP of 4.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-5-hydroxy-1H-indole-2-carboxamide is sourced from PubChem (CID 126568163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).