(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C25H31ClN4O4 — CID 168909687

About (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 168909687) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• PubChem CID: 168909687
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
• SMILES: C=C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc(Cl)c1OC)[C@@H]1CCCN1C
• InChI: InChI=1S/C25H31ClN4O4/c1-4-17(16-10-8-14-30(16)2)33-24-20(32-3)22(26)27-23(28-24)19-15-9-7-13-25(21(15)34-29-19)12-6-5-11-18(25)31/h4,16-17H,1,5-14H2,2-3H3/t16-,17-,25+/m0/s1
• InChIKey: VAAXURBSABFVRG-XOWTYJCDSA-N
• XLogP: 4.54
• TPSA: 90.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The IUPAC name of (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 168909687) is (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

What is the SMILES notation for (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The canonical SMILES for (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C=C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCCC2=O)nc(Cl)c1OC)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

The InChIKey is VAAXURBSABFVRG-XOWTYJCDSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-4-17(16-10-8-14-30(16)2)33-24-20(32-3)22(26)27-23(28-24)19-15-9-7-13-25(21(15)34-29-19)12-6-5-11-18(25)31/h4,16-17H,1,5-14H2,2-3H3/t16-,17-,25+/m0/s1.

What are the key properties of (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?

(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 487.00 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 168909687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).