3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile

C30H34FN7O4S — CID 135093029

About 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile

3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile (PubChem CID 135093029) has the molecular formula C30H34FN7O4S and a molecular weight of 607.71 g/mol. Its IUPAC name is 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile
• PubChem CID: 135093029
• Molecular Formula: C30H34FN7O4S
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.24
• IUPAC Name: 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile
• SMILES: CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2cc(F)cc(C#N)c2)CCCNC1=O
• InChI: InChI=1S/C30H34FN7O4S/c1-20-5-6-25-16-26(20)28(39)34-27(7-12-43-2)29(40)33-8-3-9-37(18-24-19-38(36-35-24)10-4-11-42-25)30(41)22-13-21(17-32)14-23(31)15-22/h5-6,13-16,19,27H,3-4,7-12,18H2,1-2H3,(H,33,40)(H,34,39)/t27-/m0/s1
• InChIKey: NEOOUTXFVVGBPB-MHZLTWQESA-N
• XLogP: 3.08
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile?

The IUPAC name of 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile (CID 135093029) is 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile is CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2cc(F)cc(C#N)c2)CCCNC1=O.

What is the InChIKey of 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile?

The InChIKey is NEOOUTXFVVGBPB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34FN7O4S/c1-20-5-6-25-16-26(20)28(39)34-27(7-12-43-2)29(40)33-8-3-9-37(18-24-19-38(36-35-24)10-4-11-42-25)30(41)22-13-21(17-32)14-23(31)15-22/h5-6,13-16,19,27H,3-4,7-12,18H2,1-2H3,(H,33,40)(H,34,39)/t27-/m0/s1.

What are the key properties of 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile?

3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile has a molecular weight of 607.71 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(17S)-21-methyl-17-(2-methylsulfanylethyl)-16,19-dioxo-2-oxa-6,7,8,11,15,18-hexazatricyclo[18.3.1.16,9]pentacosa-1(24),7,9(25),20,22-pentaene-11-carbonyl]benzonitrile is sourced from PubChem (CID 135093029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).