N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C52H59F2N9O9S — CID 164551391

About N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 164551391) has the molecular formula C52H59F2N9O9S and a molecular weight of 1024.16 g/mol. Its IUPAC name is N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 164551391
• Molecular Formula: C52H59F2N9O9S
• Molecular Weight: 1024.16 g/mol
• Exact Mass: 1023.41
• IUPAC Name: N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CN4CCC(F)(F)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C52H59F2N9O9S/c1-32-4-2-3-5-38(32)44-30-70-21-19-61(44)36-26-51(27-36)10-17-60(18-11-51)35-6-7-39(41(23-35)62-40-9-20-69-31-46(40)72-50-43(62)22-33-8-14-55-48(33)57-50)49(64)58-73(67,68)37-24-42(63(65)66)47-45(25-37)71-29-34(56-47)28-59-15-12-52(53,54)13-16-59/h2-8,14,22-25,34,36,40,44,46,56H,9-13,15-21,26-31H2,1H3,(H,55,57)(H,58,64)/t34-,40+,44+,46+/m1/s1
• InChIKey: JAJZNOMHKMILKW-PKPGVULTSA-N
• XLogP: 7.31
• TPSA: 196.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.16
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 164551391) is N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](CN4CCC(F)(F)CC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is JAJZNOMHKMILKW-PKPGVULTSA-N. The full InChI is InChI=1S/C52H59F2N9O9S/c1-32-4-2-3-5-38(32)44-30-70-21-19-61(44)36-26-51(27-36)10-17-60(18-11-51)35-6-7-39(41(23-35)62-40-9-20-69-31-46(40)72-50-43(62)22-33-8-14-55-48(33)57-50)49(64)58-73(67,68)37-24-42(63(65)66)47-45(25-37)71-29-34(56-47)28-59-15-12-52(53,54)13-16-59/h2-8,14,22-25,34,36,40,44,46,56H,9-13,15-21,26-31H2,1H3,(H,55,57)(H,58,64)/t34-,40+,44+,46+/m1/s1.

What are the key properties of N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1024.16 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-3-[(4,4-difluoropiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 164551391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).