3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C21H19BrF2N4O2S — CID 169098675

About 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 169098675) has the molecular formula C21H19BrF2N4O2S and a molecular weight of 509.38 g/mol. Its IUPAC name is 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 169098675
• Molecular Formula: C21H19BrF2N4O2S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.04
• IUPAC Name: 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2
• InChI: InChI=1S/C21H19BrF2N4O2S/c22-14-9-26-28-5-6-30-21-13(19(14)28)8-18(31-21)20(29)27-17-10-25-4-3-12(17)11-1-2-15(23)16(24)7-11/h1-2,7-9,12,17,25H,3-6,10H2,(H,27,29)/t12-,17+/m0/s1
• InChIKey: YEYGCAOMGAHTST-YVEFUNNKSA-N
• XLogP: 3.92
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 169098675) is 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(Br)c1-2.

What is the InChIKey of 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is YEYGCAOMGAHTST-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H19BrF2N4O2S/c22-14-9-26-28-5-6-30-21-13(19(14)28)8-18(31-21)20(29)27-17-10-25-4-3-12(17)11-1-2-15(23)16(24)7-11/h1-2,7-9,12,17,25H,3-6,10H2,(H,27,29)/t12-,17+/m0/s1.

What are the key properties of 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 509.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 169098675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).