(3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C29H25F2N3O4S — CID 130255460

About (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 130255460) has the molecular formula C29H25F2N3O4S and a molecular weight of 549.60 g/mol. Its IUPAC name is (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 130255460
• Molecular Formula: C29H25F2N3O4S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.15
• IUPAC Name: (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: C[C@@H]1CCO[C@H]2Cn3cc(-c4cnc(Cc5ccc(F)cc5F)s4)c(=O)c(OCc4ccccc4)c3C(=O)N12
• InChI: InChI=1S/C29H25F2N3O4S/c1-17-9-10-37-25-15-33-14-21(23-13-32-24(39-23)11-19-7-8-20(30)12-22(19)31)27(35)28(26(33)29(36)34(17)25)38-16-18-5-3-2-4-6-18/h2-8,12-14,17,25H,9-11,15-16H2,1H3/t17-,25+/m1/s1
• InChIKey: AJFSGBXVAGSPND-NSYGIPOTSA-N
• XLogP: 5.01
• TPSA: 73.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 130255460) is (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCO[C@H]2Cn3cc(-c4cnc(Cc5ccc(F)cc5F)s4)c(=O)c(OCc4ccccc4)c3C(=O)N12.

What is the InChIKey of (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is AJFSGBXVAGSPND-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H25F2N3O4S/c1-17-9-10-37-25-15-33-14-21(23-13-32-24(39-23)11-19-7-8-20(30)12-22(19)31)27(35)28(26(33)29(36)34(17)25)38-16-18-5-3-2-4-6-18/h2-8,12-14,17,25H,9-11,15-16H2,1H3/t17-,25+/m1/s1.

What are the key properties of (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 549.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-13-[2-[(2,4-difluorophenyl)methyl]-1,3-thiazol-5-yl]-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 130255460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).