(3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide

C51H60FN9O9S — CID 168760960

About (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide

(3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 168760960) has the molecular formula C51H60FN9O9S and a molecular weight of 994.16 g/mol. Its IUPAC name is (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide
• PubChem CID: 168760960
• Molecular Formula: C51H60FN9O9S
• Molecular Weight: 994.16 g/mol
• Exact Mass: 993.42
• IUPAC Name: (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide
• SMILES: CC(C)c1ccccc1[C@H]1CN(C(N)=O)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C51H60FN9O9S/c1-30(2)36-6-4-5-7-37(36)43-28-59(49(53)63)18-19-60(43)33-24-51(25-33)14-16-58(17-15-51)32-8-9-38(44(20-32)70-34-21-39-40(52)27-55-47(39)54-26-34)48(62)57-71(67,68)35-22-42(61(65)66)46-45(23-35)69-29-41(56-46)31-10-12-50(3,64)13-11-31/h4-9,20-23,26-27,30-31,33,41,43,56,64H,10-19,24-25,28-29H2,1-3H3,(H2,53,63)(H,54,55)(H,57,62)/t31?,41-,43-,50?/m1/s1
• InChIKey: OYWRSCLWACKQIB-HFZLUSCHSA-N
• XLogP: 7.95
• TPSA: 238.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.16
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide?

The IUPAC name of (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide (CID 168760960) is (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide?

The canonical SMILES for (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccccc1[C@H]1CN(C(N)=O)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](C4CCC(C)(O)CC4)CO5)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide?

The InChIKey is OYWRSCLWACKQIB-HFZLUSCHSA-N. The full InChI is InChI=1S/C51H60FN9O9S/c1-30(2)36-6-4-5-7-37(36)43-28-59(49(53)63)18-19-60(43)33-24-51(25-33)14-16-58(17-15-51)32-8-9-38(44(20-32)70-34-21-39-40(52)27-55-47(39)54-26-34)48(62)57-71(67,68)35-22-42(61(65)66)46-45(23-35)69-29-41(56-46)31-10-12-50(3,64)13-11-31/h4-9,20-23,26-27,30-31,33,41,43,56,64H,10-19,24-25,28-29H2,1-3H3,(H2,53,63)(H,54,55)(H,57,62)/t31?,41-,43-,50?/m1/s1.

What are the key properties of (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide?

(3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 994.16 g/mol, XLogP of 7.95, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[7-[3-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonylcarbamoyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]-3-(2-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 168760960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).