benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H20BrN3O8 — CID 10077581

IUPACbenzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)OC[C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N12
InChIInChI=1S/C29H20BrN3O8/c30-14-22-24(29(37)41-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17)31-21(15-40-22)23(28(31)36)32-26(34)19-12-11-18(33(38)39)13-20(19)27(32)35/h1-13,21,23,25H,14-15H2/t21-,23+/m1/s1
InChIKeyFTXPNSUUKUUBIW-GGAORHGYSA-N
MW618.40 g/mol
LogP3.74
Rot. Bonds7

About benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10077581) has the molecular formula C29H20BrN3O8 and a molecular weight of 618.40 g/mol. Its IUPAC name is benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10077581
Molecular FormulaC29H20BrN3O8
Molecular Weight618.40 g/mol
Exact Mass617.04
IUPAC Namebenzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)OC[C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N12
InChIInChI=1S/C29H20BrN3O8/c30-14-22-24(29(37)41-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17)31-21(15-40-22)23(28(31)36)32-26(34)19-12-11-18(33(38)39)13-20(19)27(32)35/h1-13,21,23,25H,14-15H2/t21-,23+/m1/s1
InChIKeyFTXPNSUUKUUBIW-GGAORHGYSA-N
XLogP3.74
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10077581) is benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1=C(CBr)OC[C@@H]2[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N12.
What is the InChIKey of benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FTXPNSUUKUUBIW-GGAORHGYSA-N. The full InChI is InChI=1S/C29H20BrN3O8/c30-14-22-24(29(37)41-25(16-7-3-1-4-8-16)17-9-5-2-6-10-17)31-21(15-40-22)23(28(31)36)32-26(34)19-12-11-18(33(38)39)13-20(19)27(32)35/h1-13,21,23,25H,14-15H2/t21-,23+/m1/s1.
What are the key properties of benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 618.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7S)-3-(bromomethyl)-7-(5-nitro-1,3-dioxoisoindol-2-yl)-8-oxo-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10077581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).