tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate

C23H24ClFN4O3 — CID 90063997

IUPACtert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)27-19(13-7-8-13)20-26-17-6-4-5-16(24)18(17)21(30)29(20)28-15-11-9-14(25)10-12-15/h4-6,9-13,19,28H,7-8H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyJUNVZGXKLHDUMT-IBGZPJMESA-N
MW458.92 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate

tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate (PubChem CID 90063997) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
PubChem CID90063997
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Nametert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C1CC1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)27-19(13-7-8-13)20-26-17-6-4-5-16(24)18(17)21(30)29(20)28-15-11-9-14(25)10-12-15/h4-6,9-13,19,28H,7-8H2,1-3H3,(H,27,31)/t19-/m0/s1
InChIKeyJUNVZGXKLHDUMT-IBGZPJMESA-N
XLogP5.04
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate (CID 90063997) is tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1nc2cccc(Cl)c2c(=O)n1Nc1ccc(F)cc1)C1CC1.
What is the InChIKey of tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The InChIKey is JUNVZGXKLHDUMT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)27-19(13-7-8-13)20-26-17-6-4-5-16(24)18(17)21(30)29(20)28-15-11-9-14(25)10-12-15/h4-6,9-13,19,28H,7-8H2,1-3H3,(H,27,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate has a molecular weight of 458.92 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[5-chloro-3-(4-fluoroanilino)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate is sourced from PubChem (CID 90063997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).