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

C24H23BrF2N4O2S — CID 169098678

About 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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 169098678) has the molecular formula C24H23BrF2N4O2S and a molecular weight of 549.44 g/mol. Its IUPAC name is 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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: 169098678
• Molecular Formula: C24H23BrF2N4O2S
• Molecular Weight: 549.44 g/mol
• Exact Mass: 548.07
• IUPAC Name: 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: C=CC[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc3c(s2)OCCn2ncc(Br)c2-3)CN1
• InChI: InChI=1S/C24H23BrF2N4O2S/c1-2-3-14-9-15(13-4-5-18(26)19(27)8-13)20(12-28-14)30-23(32)21-10-16-22-17(25)11-29-31(22)6-7-33-24(16)34-21/h2,4-5,8,10-11,14-15,20,28H,1,3,6-7,9,12H2,(H,30,32)/t14-,15+,20-/m1/s1
• InChIKey: NMPXPNPMOGQLRH-QEEYODRMSA-N
• XLogP: 4.86
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 169098678) is 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is C=CC[C@@H]1C[C@@H](c2ccc(F)c(F)c2)[C@H](NC(=O)c2cc3c(s2)OCCn2ncc(Br)c2-3)CN1.

What is the InChIKey of 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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 NMPXPNPMOGQLRH-QEEYODRMSA-N. The full InChI is InChI=1S/C24H23BrF2N4O2S/c1-2-3-14-9-15(13-4-5-18(26)19(27)8-13)20(12-28-14)30-23(32)21-10-16-22-17(25)11-29-31(22)6-7-33-24(16)34-21/h2,4-5,8,10-11,14-15,20,28H,1,3,6-7,9,12H2,(H,30,32)/t14-,15+,20-/m1/s1.

What are the key properties of 3-bromo-N-[(3S,4S,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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 549.44 g/mol, XLogP of 4.86, 5 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,6R)-4-(3,4-difluorophenyl)-6-prop-2-enylpiperidin-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 169098678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).