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

C26H25ClFN5O5 — CID 140773021

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

1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 140773021) has the molecular formula C26H25ClFN5O5 and a molecular weight of 541.97 g/mol. Its IUPAC name is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide
• PubChem CID: 140773021
• Molecular Formula: C26H25ClFN5O5
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H](CC1CC1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
• InChI: InChI=1S/C26H25ClFN5O5/c27-15-5-6-16-20(21(15)28)26(38-25(37)31-16)8-1-9-32(12-26)23(35)19(10-13-2-3-13)33-18-7-4-14(22(29)34)11-17(18)30-24(33)36/h4-7,11,13,19H,1-3,8-10,12H2,(H2,29,34)(H,30,36)(H,31,37)/t19-,26-/m0/s1
• InChIKey: RSMASDACSKFBBL-SIBVEZHUSA-N
• XLogP: 3.64
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 140773021) is 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H](CC1CC1)C(=O)N1CCC[C@@]2(C1)OC(=O)Nc1ccc(Cl)c(F)c12.

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

The InChIKey is RSMASDACSKFBBL-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H25ClFN5O5/c27-15-5-6-16-20(21(15)28)26(38-25(37)31-16)8-1-9-32(12-26)23(35)19(10-13-2-3-13)33-18-7-4-14(22(29)34)11-17(18)30-24(33)36/h4-7,11,13,19H,1-3,8-10,12H2,(H2,29,34)(H,30,36)(H,31,37)/t19-,26-/m0/s1.

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

1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 541.97 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 140773021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).