methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate

C22H19N3O4 — CID 2242058

IUPACmethyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[C@H]1Nc2cccc3cccc(c23)NC1=O
InChIInChI=1S/C22H19N3O4/c1-29-22(28)14-8-2-3-9-15(14)24-19(26)12-18-21(27)25-17-11-5-7-13-6-4-10-16(23-18)20(13)17/h2-11,18,23H,12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyFJZPFBFQGSXYHW-GOSISDBHSA-N
MW389.41 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate

methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate (PubChem CID 2242058) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate
PubChem CID2242058
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[C@H]1Nc2cccc3cccc(c23)NC1=O
InChIInChI=1S/C22H19N3O4/c1-29-22(28)14-8-2-3-9-15(14)24-19(26)12-18-21(27)25-17-11-5-7-13-6-4-10-16(23-18)20(13)17/h2-11,18,23H,12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyFJZPFBFQGSXYHW-GOSISDBHSA-N
XLogP3.39
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate
CID 2242057
N-(4-acetylphenyl)-2-(12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl)acetamide
CID 2963469
N-(3-acetylphenyl)-2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetamide
CID 7457927
2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]-N-[2-[[2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetyl]amino]phenyl]acetamide
CID 1183778
methyl 2-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]benzoate
CID 2242136
2-[(11S)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2242059
N-(3-nitrophenyl)-2-(12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl)acetamide
CID 2963474
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methoxyphenyl)acetamide
CID 47150286
methyl 2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]benzoate
CID 155924431
N-(2-cyanophenyl)-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 681566
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate (CID 2242058) is methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C[C@H]1Nc2cccc3cccc(c23)NC1=O.
What is the InChIKey of methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate?
The InChIKey is FJZPFBFQGSXYHW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-29-22(28)14-8-2-3-9-15(14)24-19(26)12-18-21(27)25-17-11-5-7-13-6-4-10-16(23-18)20(13)17/h2-11,18,23H,12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1.
What are the key properties of methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate has a molecular weight of 389.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(11R)-12-oxo-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-11-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2242058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).