methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate

C23H22N2O3 — CID 14939847

IUPACmethyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C(=O)N3Cc4ccccc4C=C3[C@H]1N2Cc1ccccc1
InChIInChI=1S/C23H22N2O3/c1-28-23(27)18-12-20-22(26)25-14-17-10-6-5-9-16(17)11-19(25)21(18)24(20)13-15-7-3-2-4-8-15/h2-11,18,20-21H,12-14H2,1H3/t18-,20+,21-/m0/s1
InChIKeyXMMSROSLQIIWQF-TYPHKJRUSA-N
MW374.44 g/mol
LogP2.82
Rot. Bonds3

About methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate

methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate (PubChem CID 14939847) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate.

Molecular Properties

Compound Namemethyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate
PubChem CID14939847
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namemethyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2C(=O)N3Cc4ccccc4C=C3[C@H]1N2Cc1ccccc1
InChIInChI=1S/C23H22N2O3/c1-28-23(27)18-12-20-22(26)25-14-17-10-6-5-9-16(17)11-19(25)21(18)24(20)13-15-7-3-2-4-8-15/h2-11,18,20-21H,12-14H2,1H3/t18-,20+,21-/m0/s1
InChIKeyXMMSROSLQIIWQF-TYPHKJRUSA-N
XLogP2.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate with MolForge

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Related Compounds

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methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
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methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 823007
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CID 11782382
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
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methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229

Frequently Asked Questions

What is the IUPAC name of methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate?
The IUPAC name of methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate (CID 14939847) is methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate.
What is the SMILES notation for methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate?
The canonical SMILES for methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate is COC(=O)[C@H]1C[C@@H]2C(=O)N3Cc4ccccc4C=C3[C@H]1N2Cc1ccccc1.
What is the InChIKey of methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate?
The InChIKey is XMMSROSLQIIWQF-TYPHKJRUSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-28-23(27)18-12-20-22(26)25-14-17-10-6-5-9-16(17)11-19(25)21(18)24(20)13-15-7-3-2-4-8-15/h2-11,18,20-21H,12-14H2,1H3/t18-,20+,21-/m0/s1.
What are the key properties of methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate?
methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,13R,15S)-16-benzyl-12-oxo-11,16-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-2,4,6,8-tetraene-15-carboxylate is sourced from PubChem (CID 14939847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).