4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H48BrFN8O7S — CID 175628840

About 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175628840) has the molecular formula C44H48BrFN8O7S and a molecular weight of 931.89 g/mol. Its IUPAC name is 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175628840
• Molecular Formula: C44H48BrFN8O7S
• Molecular Weight: 931.89 g/mol
• Exact Mass: 930.25
• IUPAC Name: 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCN2CCC3(CC2)COC3)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Br)cc(F)cc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C44H48BrFN8O7S/c45-37-23-30(46)22-36-34(37)3-1-2-4-39(36)53-19-17-52(18-20-53)31-5-7-35(41(24-31)61-32-21-29-9-12-48-42(29)49-26-32)43(55)50-62(58,59)33-6-8-38(40(25-33)54(56)57)47-13-16-51-14-10-44(11-15-51)27-60-28-44/h5-9,12,21-26,39,47H,1-4,10-11,13-20,27-28H2,(H,48,49)(H,50,55)/t39-/m1/s1
• InChIKey: GUWAIPLPNAZUHH-LDLOPFEMSA-N
• XLogP: 7.40
• TPSA: 175.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.89
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175628840) is 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCCN2CCC3(CC2)COC3)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Br)cc(F)cc43)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is GUWAIPLPNAZUHH-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H48BrFN8O7S/c45-37-23-30(46)22-36-34(37)3-1-2-4-39(36)53-19-17-52(18-20-53)31-5-7-35(41(24-31)61-32-21-29-9-12-48-42(29)49-26-32)43(55)50-62(58,59)33-6-8-38(40(25-33)54(56)57)47-13-16-51-14-10-44(11-15-51)27-60-28-44/h5-9,12,21-26,39,47H,1-4,10-11,13-20,27-28H2,(H,48,49)(H,50,55)/t39-/m1/s1.

What are the key properties of 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 931.89 g/mol, XLogP of 7.40, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5R)-1-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[3-nitro-4-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175628840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).