methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate

C22H26N2O3 — CID 175645867

IUPACmethyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2
InChIInChI=1S/C22H26N2O3/c1-27-22(26)8-5-9-23-13-16-10-19(15-23)20-11-18(12-21(25)24(20)14-16)17-6-3-2-4-7-17/h2-4,6-7,11-12,16,19H,5,8-10,13-15H2,1H3/t16-,19+/m0/s1
InChIKeyUBTXKRAVPAWBQX-QFBILLFUSA-N
MW366.46 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate

methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate (PubChem CID 175645867) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
PubChem CID175645867
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
SMILESCOC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2
InChIInChI=1S/C22H26N2O3/c1-27-22(26)8-5-9-23-13-16-10-19(15-23)20-11-18(12-21(25)24(20)14-16)17-6-3-2-4-7-17/h2-4,6-7,11-12,16,19H,5,8-10,13-15H2,1H3/t16-,19+/m0/s1
InChIKeyUBTXKRAVPAWBQX-QFBILLFUSA-N
XLogP2.89
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate with MolForge

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Related Compounds

methyl 5-[(1R,9S)-6-oxo-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanoate
CID 175645789
(1R,9S)-4-phenyl-11-(3,3,3-trifluoropropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641838
(1R,9S)-11-(2-morpholin-4-ylethyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642831
3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 175643113
(1R,9S)-11-(2-methoxypyrimidine-5-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657933
methyl 5-oxo-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentanoate
CID 5047312
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662574
4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
CID 175643203
(1R,9S)-11-(2-phenylmethoxyethyl)-4-pyridin-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175642478
(1R,9S)-4-pyridin-3-yl-11-(2-pyridin-3-ylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643360
(1R,9S)-11-[(2R)-oxolane-2-carbonyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658877

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?
The IUPAC name of methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate (CID 175645867) is methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate.
What is the SMILES notation for methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?
The canonical SMILES for methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate is COC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cc(-c3ccccc3)cc(=O)n1C2.
What is the InChIKey of methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?
The InChIKey is UBTXKRAVPAWBQX-QFBILLFUSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-27-22(26)8-5-9-23-13-16-10-19(15-23)20-11-18(12-21(25)24(20)14-16)17-6-3-2-4-7-17/h2-4,6-7,11-12,16,19H,5,8-10,13-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?
methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate has a molecular weight of 366.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate is sourced from PubChem (CID 175645867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).