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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C33H36N8O8S — CID 171586809

IUPAC2-[(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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
SMILESCN1CCN(C[C@@H]2COc3cc(S(=O)(=O)c4cccc(C(N)=O)c4N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)cc([N+](=O)[O-])c3N2)CC1
InChIInChI=1S/C33H36N8O8S/c1-38-8-10-39(11-9-38)16-20-17-48-26-15-21(14-24(41(43)44)29(26)36-20)50(45,46)28-4-2-3-22(31(34)42)30(28)40-23-6-12-47-18-27(23)49-33-25(40)13-19-5-7-35-32(19)37-33/h2-5,7,13-15,20,23,27,36H,6,8-12,16-18H2,1H3,(H2,34,42)(H,35,37)/t20-,23+,27+/m1/s1
InChIKeyCAMIAGRPRCXZCR-CGHRXAFASA-N
MW704.77 g/mol
LogP2.51
Rot. Bonds7

About 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 171586809) has the molecular formula C33H36N8O8S and a molecular weight of 704.77 g/mol. Its IUPAC name is 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-[(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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
PubChem CID171586809
Molecular FormulaC33H36N8O8S
Molecular Weight704.77 g/mol
Exact Mass704.24
IUPAC Name2-[(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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
SMILESCN1CCN(C[C@@H]2COc3cc(S(=O)(=O)c4cccc(C(N)=O)c4N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)cc([N+](=O)[O-])c3N2)CC1
InChIInChI=1S/C33H36N8O8S/c1-38-8-10-39(11-9-38)16-20-17-48-26-15-21(14-24(41(43)44)29(26)36-20)50(45,46)28-4-2-3-22(31(34)42)30(28)40-23-6-12-47-18-27(23)49-33-25(40)13-19-5-7-35-32(19)37-33/h2-5,7,13-15,20,23,27,36H,6,8-12,16-18H2,1H3,(H2,34,42)(H,35,37)/t20-,23+,27+/m1/s1
InChIKeyCAMIAGRPRCXZCR-CGHRXAFASA-N
XLogP2.51
TPSA198.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The IUPAC name of 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 171586809) is 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.
What is the SMILES notation for 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The canonical SMILES for 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CN1CCN(C[C@@H]2COc3cc(S(=O)(=O)c4cccc(C(N)=O)c4N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)cc([N+](=O)[O-])c3N2)CC1.
What is the InChIKey of 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The InChIKey is CAMIAGRPRCXZCR-CGHRXAFASA-N. The full InChI is InChI=1S/C33H36N8O8S/c1-38-8-10-39(11-9-38)16-20-17-48-26-15-21(14-24(41(43)44)29(26)36-20)50(45,46)28-4-2-3-22(31(34)42)30(28)40-23-6-12-47-18-27(23)49-33-25(40)13-19-5-7-35-32(19)37-33/h2-5,7,13-15,20,23,27,36H,6,8-12,16-18H2,1H3,(H2,34,42)(H,35,37)/t20-,23+,27+/m1/s1.
What are the key properties of 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 704.77 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-[[(3R)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 171586809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).