tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate

C23H22ClFN4O5 — CID 10141121

IUPACtert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OCC3CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H22ClFN4O5/c1-23(2,3)34-22(30)28(14-6-7-17(25)16(24)8-14)21-15-9-19(29(31)32)20(33-11-13-4-5-13)10-18(15)26-12-27-21/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyGFDUISARSCQLIJ-UHFFFAOYSA-N
MW488.90 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate

tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate (PubChem CID 10141121) has the molecular formula C23H22ClFN4O5 and a molecular weight of 488.90 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate
PubChem CID10141121
Molecular FormulaC23H22ClFN4O5
Molecular Weight488.90 g/mol
Exact Mass488.13
IUPAC Nametert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OCC3CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C23H22ClFN4O5/c1-23(2,3)34-22(30)28(14-6-7-17(25)16(24)8-14)21-15-9-19(29(31)32)20(33-11-13-4-5-13)10-18(15)26-12-27-21/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyGFDUISARSCQLIJ-UHFFFAOYSA-N
XLogP6.19
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate (CID 10141121) is tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate is CC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(OCC3CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate?
The InChIKey is GFDUISARSCQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O5/c1-23(2,3)34-22(30)28(14-6-7-17(25)16(24)8-14)21-15-9-19(29(31)32)20(33-11-13-4-5-13)10-18(15)26-12-27-21/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate?
tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate has a molecular weight of 488.90 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-4-fluorophenyl)-N-[7-(cyclopropylmethoxy)-6-nitroquinazolin-4-yl]carbamate is sourced from PubChem (CID 10141121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).