ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate

C24H22F3N5O4 — CID 11684771

IUPACethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OCC)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C24H22F3N5O4/c1-3-35-22(33)30-20-19-15-11-12-32(13-14-7-5-6-8-16(14)24(25,26)27)18(15)10-9-17(19)28-21(29-20)31-23(34)36-4-2/h5-12H,3-4,13H2,1-2H3,(H2,28,29,30,31,33,34)
InChIKeyBAIXRFWEUSUKEK-UHFFFAOYSA-N
MW501.47 g/mol
LogP5.79
Rot. Bonds6

About ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate

ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate (PubChem CID 11684771) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate
PubChem CID11684771
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Nameethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate
SMILESCCOC(=O)Nc1nc(NC(=O)OCC)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C24H22F3N5O4/c1-3-35-22(33)30-20-19-15-11-12-32(13-14-7-5-6-8-16(14)24(25,26)27)18(15)10-9-17(19)28-21(29-20)31-23(34)36-4-2/h5-12H,3-4,13H2,1-2H3,(H2,28,29,30,31,33,34)
InChIKeyBAIXRFWEUSUKEK-UHFFFAOYSA-N
XLogP5.79
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate (CID 11684771) is ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate is CCOC(=O)Nc1nc(NC(=O)OCC)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate?
The InChIKey is BAIXRFWEUSUKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c1-3-35-22(33)30-20-19-15-11-12-32(13-14-7-5-6-8-16(14)24(25,26)27)18(15)10-9-17(19)28-21(29-20)31-23(34)36-4-2/h5-12H,3-4,13H2,1-2H3,(H2,28,29,30,31,33,34).
What are the key properties of ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate?
ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate has a molecular weight of 501.47 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(ethoxycarbonylamino)-7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazolin-3-yl]carbamate is sourced from PubChem (CID 11684771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).