methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

C16H15ClN2O3 — CID 24839608

IUPACmethyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)C1CC(=O)n2c3c(c4cc(Cl)ccc42)CCNC31
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3
InChIKeyUUBIPWORYDNUGD-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.31
Rot. Bonds1

About methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate

methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (PubChem CID 24839608) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.

Molecular Properties

Compound Namemethyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
PubChem CID24839608
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate
SMILESCOC(=O)C1CC(=O)n2c3c(c4cc(Cl)ccc42)CCNC31
InChIInChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3
InChIKeyUUBIPWORYDNUGD-UHFFFAOYSA-N
XLogP2.31
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate with MolForge

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Related Compounds

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methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
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ethyl 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylate;hydrochloride
CID 18317953
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CID 51432981
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CID 21344957
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CID 90279956
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
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CID 168693419

Frequently Asked Questions

What is the IUPAC name of methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The IUPAC name of methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate (CID 24839608) is methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate.
What is the SMILES notation for methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The canonical SMILES for methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is COC(=O)C1CC(=O)n2c3c(c4cc(Cl)ccc42)CCNC31.
What is the InChIKey of methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
The InChIKey is UUBIPWORYDNUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-22-16(21)11-7-13(20)19-12-3-2-8(17)6-10(12)9-4-5-18-14(11)15(9)19/h2-3,6,11,14,18H,4-5,7H2,1H3.
What are the key properties of methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate?
methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-chloro-2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene-4-carboxylate is sourced from PubChem (CID 24839608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).