methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate

C19H18ClN3O4 — CID 168862786

IUPACmethyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2C3CCC2c2c[nH]c(=O)cc2C3)ccc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-27-18(25)13-8-11(2-4-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12/h2,4,7-9,12,16H,3,5-6H2,1H3,(H,21,24)(H,22,26)
InChIKeyBRNRAUPVIGKWDQ-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.11
Rot. Bonds2

About methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate

methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate (PubChem CID 168862786) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate
PubChem CID168862786
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2C3CCC2c2c[nH]c(=O)cc2C3)ccc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-27-18(25)13-8-11(2-4-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12/h2,4,7-9,12,16H,3,5-6H2,1H3,(H,21,24)(H,22,26)
InChIKeyBRNRAUPVIGKWDQ-UHFFFAOYSA-N
XLogP3.11
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate (CID 168862786) is methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)N2C3CCC2c2c[nH]c(=O)cc2C3)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate?
The InChIKey is BRNRAUPVIGKWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-18(25)13-8-11(2-4-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12/h2,4,7-9,12,16H,3,5-6H2,1H3,(H,21,24)(H,22,26).
What are the key properties of methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate?
methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate has a molecular weight of 387.82 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate is sourced from PubChem (CID 168862786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).