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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H47BrFN7O7S — CID 175628826

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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175628826) has the molecular formula C44H47BrFN7O7S and a molecular weight of 916.87 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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175628826
• Molecular Formula: C44H47BrFN7O7S
• Molecular Weight: 916.87 g/mol
• Exact Mass: 915.24
• 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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCC3(CC2)COC3)c([N+](=O)[O-])c1)c1ccc(N2CCN([C@@H]3CCCCc4c(Br)cc(F)cc43)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C44H47BrFN7O7S/c45-37-21-30(46)20-36-34(37)3-1-2-4-39(36)52-17-15-51(16-18-52)31-5-7-35(41(22-31)60-32-19-29-11-14-47-42(29)49-25-32)43(54)50-61(57,58)33-6-8-38(40(23-33)53(55)56)48-24-28-9-12-44(13-10-28)26-59-27-44/h5-8,11,14,19-23,25,28,39,48H,1-4,9-10,12-13,15-18,24,26-27H2,(H,47,49)(H,50,54)/t39-/m1/s1
• InChIKey: BORRRSZPLAYYAK-LDLOPFEMSA-N
• XLogP: 8.49
• TPSA: 172.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.87
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175628826) 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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCC3(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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is BORRRSZPLAYYAK-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H47BrFN7O7S/c45-37-21-30(46)20-36-34(37)3-1-2-4-39(36)52-17-15-51(16-18-52)31-5-7-35(41(22-31)60-32-19-29-11-14-47-42(29)49-25-32)43(54)50-61(57,58)33-6-8-38(40(23-33)53(55)56)48-24-28-9-12-44(13-10-28)26-59-27-44/h5-8,11,14,19-23,25,28,39,48H,1-4,9-10,12-13,15-18,24,26-27H2,(H,47,49)(H,50,54)/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-oxaspiro[3.5]nonan-7-ylmethylamino)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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 916.87 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-oxaspiro[3.5]nonan-7-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175628826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).