(1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

C28H31ClF2N4O5 — CID 169314930

About (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

(1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (PubChem CID 169314930) has the molecular formula C28H31ClF2N4O5 and a molecular weight of 577.03 g/mol. Its IUPAC name is (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• PubChem CID: 169314930
• Molecular Formula: C28H31ClF2N4O5
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.20
• IUPAC Name: (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3ccc(F)c(Cl)c3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2
• InChI: InChI=1S/C28H31ClF2N4O5/c1-4-5-10-39-25-23-27(38)34-14-20(28(9-8-16(34)3)11-15(2)33-40-28)35(23)13-18(24(25)36)26(37)32-12-17-6-7-19(30)21(29)22(17)31/h6-7,13,16,20H,4-5,8-12,14H2,1-3H3,(H,32,37)/t16-,20+,28-/m0/s1
• InChIKey: FDVACQIUOFTARV-PYFSPHLCSA-N
• XLogP: 4.60
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The IUPAC name of (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 169314930) is (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

What is the SMILES notation for (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The canonical SMILES for (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)c(Cl)c3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2.

What is the InChIKey of (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

The InChIKey is FDVACQIUOFTARV-PYFSPHLCSA-N. The full InChI is InChI=1S/C28H31ClF2N4O5/c1-4-5-10-39-25-23-27(38)34-14-20(28(9-8-16(34)3)11-15(2)33-40-28)35(23)13-18(24(25)36)26(37)32-12-17-6-7-19(30)21(29)22(17)31/h6-7,13,16,20H,4-5,8-12,14H2,1-3H3,(H,32,37)/t16-,20+,28-/m0/s1.

What are the key properties of (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?

(1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide has a molecular weight of 577.03 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S)-6-butoxy-N-[(3-chloro-2,4-difluorophenyl)methyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is sourced from PubChem (CID 169314930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).