(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

C28H28F2N4O5 — CID 170308740

About (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide

(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (PubChem CID 170308740) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 g/mol. Its IUPAC name is (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

Molecular Properties

• Compound Name: (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• PubChem CID: 170308740
• Molecular Formula: C28H28F2N4O5
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.20
• IUPAC Name: (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
• SMILES: CC1C[C@H](O)[C@H](C)N2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O
• InChI: InChI=1S/C28H28F2N4O5/c1-16-10-23(35)17(2)32-15-34(16)33-13-21(27(37)31-12-19-8-9-20(29)11-22(19)30)25(36)26(24(33)28(32)38)39-14-18-6-4-3-5-7-18/h3-9,11,13,16-17,23,35H,10,12,14-15H2,1-2H3,(H,31,37)/t16?,17-,23-/m0/s1
• InChIKey: RBMJAHCJEKIABB-QZWQCQKHSA-N
• XLogP: 2.53
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The IUPAC name of (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide (CID 170308740) is (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide.

What is the SMILES notation for (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The canonical SMILES for (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is CC1C[C@H](O)[C@H](C)N2CN1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c1C2=O.

What is the InChIKey of (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

The InChIKey is RBMJAHCJEKIABB-QZWQCQKHSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-16-10-23(35)17(2)32-15-34(16)33-13-21(27(37)31-12-19-8-9-20(29)11-22(19)30)25(36)26(24(33)28(32)38)39-14-18-6-4-3-5-7-18/h3-9,11,13,16-17,23,35H,10,12,14-15H2,1-2H3,(H,31,37)/t16?,17-,23-/m0/s1.

What are the key properties of (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide?

(10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11S)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-10,13-dimethyl-5,8-dioxo-6-phenylmethoxy-1,2,9-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 170308740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).