N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide

C24H24ClF2N3O5 — CID 138527515

About N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide

N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide (PubChem CID 138527515) has the molecular formula C24H24ClF2N3O5 and a molecular weight of 507.92 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide
• PubChem CID: 138527515
• Molecular Formula: C24H24ClF2N3O5
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide
• SMILES: CC1C(C)C12OCCCN1C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)c(Cl)c4F)cn3CC12
• InChI: InChI=1S/C24H24ClF2N3O5/c1-11-12(2)24(11)16-10-29-9-14(22(33)28-8-13-4-5-15(26)17(25)18(13)27)20(31)21(32)19(29)23(34)30(16)6-3-7-35-24/h4-5,9,11-12,16,32H,3,6-8,10H2,1-2H3,(H,28,33)
• InChIKey: WGRLXUWNIPFUHC-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide?

The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide (CID 138527515) is N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide.

What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide?

The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide is CC1C(C)C12OCCCN1C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)c(Cl)c4F)cn3CC12.

What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide?

The InChIKey is WGRLXUWNIPFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O5/c1-11-12(2)24(11)16-10-29-9-14(22(33)28-8-13-4-5-15(26)17(25)18(13)27)20(31)21(32)19(29)23(34)30(16)6-3-7-35-24/h4-5,9,11-12,16,32H,3,6-8,10H2,1-2H3,(H,28,33).

What are the key properties of N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide?

N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide has a molecular weight of 507.92 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-2',3'-dimethyl-2,5-dioxospiro[12-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-11,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 138527515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).