benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

C28H23IN2O4 — CID 13276941

IUPACbenzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CI)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H23IN2O4/c1-18(17-29)23(31-26(32)22-27(31)35-25(30-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2/t22-,23+,27-/m0/s1
InChIKeyURQPRGSODZZBBN-OBTVHEKISA-N
MW578.41 g/mol
LogP4.69
Rot. Bonds8

About benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (PubChem CID 13276941) has the molecular formula C28H23IN2O4 and a molecular weight of 578.41 g/mol. Its IUPAC name is benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.

Molecular Properties

Compound Namebenzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID13276941
Molecular FormulaC28H23IN2O4
Molecular Weight578.41 g/mol
Exact Mass578.07
IUPAC Namebenzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(CI)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H23IN2O4/c1-18(17-29)23(31-26(32)22-27(31)35-25(30-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2/t22-,23+,27-/m0/s1
InChIKeyURQPRGSODZZBBN-OBTVHEKISA-N
XLogP4.69
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The IUPAC name of benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 13276941) is benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.
What is the SMILES notation for benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The canonical SMILES for benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is C=C(CI)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The InChIKey is URQPRGSODZZBBN-OBTVHEKISA-N. The full InChI is InChI=1S/C28H23IN2O4/c1-18(17-29)23(31-26(32)22-27(31)35-25(30-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2/t22-,23+,27-/m0/s1.
What are the key properties of benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate has a molecular weight of 578.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-3-(iodomethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is sourced from PubChem (CID 13276941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).