tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate

C23H21F2N5O3 — CID 140661282

IUPACtert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2c(C#N)cc(F)cc2c(=O)n1-c1cncc(F)c1)C1CC1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,3)33-22(32)29-19(12-4-5-12)20-28-18-13(9-26)6-14(24)8-17(18)21(31)30(20)16-7-15(25)10-27-11-16/h6-8,10-12,19H,4-5H2,1-3H3,(H,29,32)/t19-/m0/s1
InChIKeyRLUQKSOCFUEGIH-IBGZPJMESA-N
MW453.45 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate

tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate (PubChem CID 140661282) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
PubChem CID140661282
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Nametert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1nc2c(C#N)cc(F)cc2c(=O)n1-c1cncc(F)c1)C1CC1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,3)33-22(32)29-19(12-4-5-12)20-28-18-13(9-26)6-14(24)8-17(18)21(31)30(20)16-7-15(25)10-27-11-16/h6-8,10-12,19H,4-5H2,1-3H3,(H,29,32)/t19-/m0/s1
InChIKeyRLUQKSOCFUEGIH-IBGZPJMESA-N
XLogP3.91
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate (CID 140661282) is tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1nc2c(C#N)cc(F)cc2c(=O)n1-c1cncc(F)c1)C1CC1.
What is the InChIKey of tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
The InChIKey is RLUQKSOCFUEGIH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-23(2,3)33-22(32)29-19(12-4-5-12)20-28-18-13(9-26)6-14(24)8-17(18)21(31)30(20)16-7-15(25)10-27-11-16/h6-8,10-12,19H,4-5H2,1-3H3,(H,29,32)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate?
tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate has a molecular weight of 453.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[8-cyano-6-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate is sourced from PubChem (CID 140661282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).