(2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine

C20H26F2N4OS — CID 146829214

About (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine

(2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine (PubChem CID 146829214) has the molecular formula C20H26F2N4OS and a molecular weight of 408.52 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine
• PubChem CID: 146829214
• Molecular Formula: C20H26F2N4OS
• Molecular Weight: 408.52 g/mol
• Exact Mass: 408.18
• IUPAC Name: (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine
• SMILES: Cc1cnn2c1-c1cc(CN[C@H](CN)CC3C=C(F)CC(F)C3)sc1OCC2
• InChI: InChI=1S/C20H26F2N4OS/c1-12-10-25-26-2-3-27-20-18(19(12)26)8-17(28-20)11-24-16(9-23)6-13-4-14(21)7-15(22)5-13/h4,8,10,13,15-16,24H,2-3,5-7,9,11,23H2,1H3/t13?,15?,16-/m0/s1
• InChIKey: SDRDMRMZTTVMLW-BCLQGDPASA-N
• XLogP: 3.72
• TPSA: 65.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine?

The IUPAC name of (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine (CID 146829214) is (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine.

What is the SMILES notation for (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine?

The canonical SMILES for (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine is Cc1cnn2c1-c1cc(CN[C@H](CN)CC3C=C(F)CC(F)C3)sc1OCC2.

What is the InChIKey of (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine?

The InChIKey is SDRDMRMZTTVMLW-BCLQGDPASA-N. The full InChI is InChI=1S/C20H26F2N4OS/c1-12-10-25-26-2-3-27-20-18(19(12)26)8-17(28-20)11-24-16(9-23)6-13-4-14(21)7-15(22)5-13/h4,8,10,13,15-16,24H,2-3,5-7,9,11,23H2,1H3/t13?,15?,16-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine?

(2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine has a molecular weight of 408.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorocyclohex-2-en-1-yl)-2-N-[(3-methyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 146829214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).