tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate

C27H30FN3O3 — CID 67510888

IUPACtert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-5-31(26(33)34-27(2,3)4)24-22(18-9-7-6-8-10-18)23(25(32)29-16-17-11-12-17)20-15-19(28)13-14-21(20)30-24/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,29,32)
InChIKeyHPEWMFDHXNDQPH-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.94
Rot. Bonds6

About tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate

tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate (PubChem CID 67510888) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate
PubChem CID67510888
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Nametert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1
InChIInChI=1S/C27H30FN3O3/c1-5-31(26(33)34-27(2,3)4)24-22(18-9-7-6-8-10-18)23(25(32)29-16-17-11-12-17)20-15-19(28)13-14-21(20)30-24/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,29,32)
InChIKeyHPEWMFDHXNDQPH-UHFFFAOYSA-N
XLogP5.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate (CID 67510888) is tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(C(=O)NCC2CC2)c1-c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate?
The InChIKey is HPEWMFDHXNDQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-5-31(26(33)34-27(2,3)4)24-22(18-9-7-6-8-10-18)23(25(32)29-16-17-11-12-17)20-15-19(28)13-14-21(20)30-24/h6-10,13-15,17H,5,11-12,16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate?
tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate has a molecular weight of 463.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(cyclopropylmethylcarbamoyl)-6-fluoro-3-phenylquinolin-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 67510888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).