N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide

C29H34F5N3O7 — CID 123574842

About N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide

N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (PubChem CID 123574842) has the molecular formula C29H34F5N3O7 and a molecular weight of 631.60 g/mol. Its IUPAC name is N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
• PubChem CID: 123574842
• Molecular Formula: C29H34F5N3O7
• Molecular Weight: 631.60 g/mol
• Exact Mass: 631.23
• IUPAC Name: N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
• SMILES: CC(C)CC1NC(=O)C(C)C(O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(O)C(NC(=O)c2ccccc2O)C(C)OC1=O
• InChI: InChI=1S/C29H34F5N3O7/c1-11(2)9-17-29(43)44-13(4)24(37-27(41)14-7-5-6-8-18(14)38)28(42)35-16(25(39)12(3)26(40)36-17)10-15-19(30)21(32)23(34)22(33)20(15)31/h5-8,11-13,16-17,24-25,28,35,38-39,42H,9-10H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: BSEGLORUNVQKNQ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 157.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.60
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?

The IUPAC name of N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (CID 123574842) is N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide.

What is the SMILES notation for N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?

The canonical SMILES for N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is CC(C)CC1NC(=O)C(C)C(O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(O)C(NC(=O)c2ccccc2O)C(C)OC1=O.

What is the InChIKey of N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?

The InChIKey is BSEGLORUNVQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N3O7/c1-11(2)9-17-29(43)44-13(4)24(37-27(41)14-7-5-6-8-18(14)38)28(42)35-16(25(39)12(3)26(40)36-17)10-15-19(30)21(32)23(34)22(33)20(15)31/h5-8,11-13,16-17,24-25,28,35,38-39,42H,9-10H2,1-4H3,(H,36,40)(H,37,41).

What are the key properties of N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?

N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide has a molecular weight of 631.60 g/mol, XLogP of 2.18, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is sourced from PubChem (CID 123574842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).