benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate

C29H25ClN2O4 — CID 12912011

IUPACbenzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)OC21
InChIInChI=1S/C29H25ClN2O4/c1-19(18-30)25(29(34)36-26(21-13-7-3-8-14-21)22-15-9-4-10-16-22)32-27(33)24-28(32)35-23(31-24)17-20-11-5-2-6-12-20/h2-16,24-26,28H,1,17-18H2
InChIKeyWZSLGEAKPDCQJY-UHFFFAOYSA-N
MW500.98 g/mol
LogP4.69
Rot. Bonds9

About benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate

benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate (PubChem CID 12912011) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate.

Molecular Properties

Compound Namebenzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate
PubChem CID12912011
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Namebenzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate
SMILESC=C(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)OC21
InChIInChI=1S/C29H25ClN2O4/c1-19(18-30)25(29(34)36-26(21-13-7-3-8-14-21)22-15-9-4-10-16-22)32-27(33)24-28(32)35-23(31-24)17-20-11-5-2-6-12-20/h2-16,24-26,28H,1,17-18H2
InChIKeyWZSLGEAKPDCQJY-UHFFFAOYSA-N
XLogP4.69
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate?
The IUPAC name of benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate (CID 12912011) is benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate.
What is the SMILES notation for benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate?
The canonical SMILES for benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C2N=C(Cc3ccccc3)OC21.
What is the InChIKey of benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate?
The InChIKey is WZSLGEAKPDCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-19(18-30)25(29(34)36-26(21-13-7-3-8-14-21)22-15-9-4-10-16-22)32-27(33)24-28(32)35-23(31-24)17-20-11-5-2-6-12-20/h2-16,24-26,28H,1,17-18H2.
What are the key properties of benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate?
benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate has a molecular weight of 500.98 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 12912011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).