(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide

C30H30F2N4O4 — CID 129138214

About (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide

(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide (PubChem CID 129138214) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide.

Molecular Properties

• Compound Name: (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide
• PubChem CID: 129138214
• Molecular Formula: C30H30F2N4O4
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1F)[C@@H]1CCC[C@H]2CCN3C(=O)c4c(OCc5ccccc5)c(=O)ccn4CC3N21
• InChI: InChI=1S/C30H30F2N4O4/c31-21-10-9-20(23(32)15-21)16-33-29(38)24-8-4-7-22-11-14-35-26(36(22)24)17-34-13-12-25(37)28(27(34)30(35)39)40-18-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-13,15,22,24,26H,4,7-8,11,14,16-18H2,(H,33,38)/t22-,24-,26?/m0/s1
• InChIKey: BMZMIQGSVDOOCQ-RLANRKKRSA-N
• XLogP: 3.43
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide?

The IUPAC name of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide (CID 129138214) is (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide.

What is the SMILES notation for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide?

The canonical SMILES for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide is O=C(NCc1ccc(F)cc1F)[C@@H]1CCC[C@H]2CCN3C(=O)c4c(OCc5ccccc5)c(=O)ccn4CC3N21.

What is the InChIKey of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide?

The InChIKey is BMZMIQGSVDOOCQ-RLANRKKRSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c31-21-10-9-20(23(32)15-21)16-33-29(38)24-8-4-7-22-11-14-35-26(36(22)24)17-34-13-12-25(37)28(27(34)30(35)39)40-18-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-13,15,22,24,26H,4,7-8,11,14,16-18H2,(H,33,38)/t22-,24-,26?/m0/s1.

What are the key properties of (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide?

(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide is sourced from PubChem (CID 129138214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).