3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

C31H26BrClN6O6 — CID 71041653

IUPAC3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCN1Cc2c(C(=O)OCCCOC(=O)c3ncn4c3[C@@H]3CCCN3C(=O)c3cc(Br)ccc3-4)ncn2-c2ccc(Cl)cc2C1=O
InChIInChI=1S/C31H26BrClN6O6/c1-36-14-24-25(34-15-38(24)21-8-6-18(33)13-20(21)28(36)40)30(42)44-10-3-11-45-31(43)26-27-23-4-2-9-37(23)29(41)19-12-17(32)5-7-22(19)39(27)16-35-26/h5-8,12-13,15-16,23H,2-4,9-11,14H2,1H3/t23-/m0/s1
InChIKeyXFKBHGBNYNGYNN-QHCPKHFHSA-N
MW693.94 g/mol
LogP4.75
Rot. Bonds6

About 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (PubChem CID 71041653) has the molecular formula C31H26BrClN6O6 and a molecular weight of 693.94 g/mol. Its IUPAC name is 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Name3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
PubChem CID71041653
Molecular FormulaC31H26BrClN6O6
Molecular Weight693.94 g/mol
Exact Mass692.08
IUPAC Name3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
SMILESCN1Cc2c(C(=O)OCCCOC(=O)c3ncn4c3[C@@H]3CCCN3C(=O)c3cc(Br)ccc3-4)ncn2-c2ccc(Cl)cc2C1=O
InChIInChI=1S/C31H26BrClN6O6/c1-36-14-24-25(34-15-38(24)21-8-6-18(33)13-20(21)28(36)40)30(42)44-10-3-11-45-31(43)26-27-23-4-2-9-37(23)29(41)19-12-17(32)5-7-22(19)39(27)16-35-26/h5-8,12-13,15-16,23H,2-4,9-11,14H2,1H3/t23-/m0/s1
InChIKeyXFKBHGBNYNGYNN-QHCPKHFHSA-N
XLogP4.75
TPSA128.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.94
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The IUPAC name of 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate (CID 71041653) is 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate.
What is the SMILES notation for 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The canonical SMILES for 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is CN1Cc2c(C(=O)OCCCOC(=O)c3ncn4c3[C@@H]3CCCN3C(=O)c3cc(Br)ccc3-4)ncn2-c2ccc(Cl)cc2C1=O.
What is the InChIKey of 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
The InChIKey is XFKBHGBNYNGYNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H26BrClN6O6/c1-36-14-24-25(34-15-38(24)21-8-6-18(33)13-20(21)28(36)40)30(42)44-10-3-11-45-31(43)26-27-23-4-2-9-37(23)29(41)19-12-17(32)5-7-22(19)39(27)16-35-26/h5-8,12-13,15-16,23H,2-4,9-11,14H2,1H3/t23-/m0/s1.
What are the key properties of 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate?
3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate has a molecular weight of 693.94 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl (7S)-15-bromo-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 71041653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).