methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C32H39FN6O4 — CID 123969270

About methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 123969270) has the molecular formula C32H39FN6O4 and a molecular weight of 590.70 g/mol. Its IUPAC name is methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 123969270
• Molecular Formula: C32H39FN6O4
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.30
• IUPAC Name: methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(N1CCC(C3=C(C)CCC=CC(C)=C3F)NC1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C32H39FN6O4/c1-18-8-5-6-9-19(2)28(33)27(18)23-14-15-39(31(41)38-23)26-11-7-10-20(3)30(40)37-24-16-21(35-32(42)43-4)12-13-22(24)25-17-34-29(26)36-25/h6,9,12-13,16-17,20,23,26H,5,7-8,10-11,14-15H2,1-4H3,(H,34,36)(H,35,42)(H,37,40)(H,38,41)
• InChIKey: LHXFGKPEWLGBKW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 123969270) is methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)CCCC(N1CCC(C3=C(C)CCC=CC(C)=C3F)NC1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The InChIKey is LHXFGKPEWLGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O4/c1-18-8-5-6-9-19(2)28(33)27(18)23-14-15-39(31(41)38-23)26-11-7-10-20(3)30(40)37-24-16-21(35-32(42)43-4)12-13-22(24)25-17-34-29(26)36-25/h6,9,12-13,16-17,20,23,26H,5,7-8,10-11,14-15H2,1-4H3,(H,34,36)(H,35,42)(H,37,40)(H,38,41).

What are the key properties of methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 590.70 g/mol, XLogP of 6.75, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[4-(8-fluoro-2,7-dimethylcycloocta-1,5,7-trien-1-yl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 123969270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).