ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate

C18H15N5O3 — CID 10641513

IUPACethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate
SMILESCCOC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
InChIInChI=1S/C18H15N5O3/c1-2-26-18(25)21-22-9-8-15-14(17(22)24)10-19-16-13(11-20-23(15)16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,25)
InChIKeyKXAUHVXQOUEERJ-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.41
Rot. Bonds3

About ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate

ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate (PubChem CID 10641513) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate
PubChem CID10641513
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Nameethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate
SMILESCCOC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O
InChIInChI=1S/C18H15N5O3/c1-2-26-18(25)21-22-9-8-15-14(17(22)24)10-19-16-13(11-20-23(15)16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,25)
InChIKeyKXAUHVXQOUEERJ-UHFFFAOYSA-N
XLogP2.41
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate with MolForge

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Related Compounds

2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305
ethyl 10-oxo-11-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505111
(E)-2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)but-2-enoic acid
CID 10246746
N-[5-(4-fluorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 66507306
11-[[(2R)-oxolan-2-yl]methyl]-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 51975773
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211
ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
ethyl 11-(3,5-dimethoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505077
ethyl 7-[(E)-2-(dimethylamino)ethenyl]-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10449670
N-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2-methylbenzamide
CID 66504763

Frequently Asked Questions

What is the IUPAC name of ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate?
The IUPAC name of ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate (CID 10641513) is ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate.
What is the SMILES notation for ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate?
The canonical SMILES for ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate is CCOC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O.
What is the InChIKey of ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate?
The InChIKey is KXAUHVXQOUEERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-2-26-18(25)21-22-9-8-15-14(17(22)24)10-19-16-13(11-20-23(15)16)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,21,25).
What are the key properties of ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate?
ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate has a molecular weight of 349.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(10-oxo-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)carbamate is sourced from PubChem (CID 10641513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).