tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate

C19H15ClF2N4O4 — CID 10274741

IUPACtert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(F)c([N+](=O)[O-])cc12
InChIInChI=1S/C19H15ClF2N4O4/c1-19(2,3)30-18(27)25(10-4-5-13(21)12(20)6-10)17-11-7-16(26(28)29)14(22)8-15(11)23-9-24-17/h4-9H,1-3H3
InChIKeyUBTDIDHJSHPGEJ-UHFFFAOYSA-N
MW436.80 g/mol
LogP5.54
Rot. Bonds3

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

tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate (PubChem CID 10274741) has the molecular formula C19H15ClF2N4O4 and a molecular weight of 436.80 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate
PubChem CID10274741
Molecular FormulaC19H15ClF2N4O4
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC Nametert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(F)c([N+](=O)[O-])cc12
InChIInChI=1S/C19H15ClF2N4O4/c1-19(2,3)30-18(27)25(10-4-5-13(21)12(20)6-10)17-11-7-16(26(28)29)14(22)8-15(11)23-9-24-17/h4-9H,1-3H3
InChIKeyUBTDIDHJSHPGEJ-UHFFFAOYSA-N
XLogP5.54
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluoro-6-nitroquinazolin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate (CID 10274741) is tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate is CC(C)(C)OC(=O)N(c1ccc(F)c(Cl)c1)c1ncnc2cc(F)c([N+](=O)[O-])cc12.
What is the InChIKey of tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate?
The InChIKey is UBTDIDHJSHPGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O4/c1-19(2,3)30-18(27)25(10-4-5-13(21)12(20)6-10)17-11-7-16(26(28)29)14(22)8-15(11)23-9-24-17/h4-9H,1-3H3.
What are the key properties of tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate?
tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate has a molecular weight of 436.80 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-4-fluorophenyl)-N-(7-fluoro-6-nitroquinazolin-4-yl)carbamate is sourced from PubChem (CID 10274741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).