1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea

C22H23FN4O — CID 68633602

IUPAC1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc2nc(NC3CCc4cccc(F)c43)ccc2c1
InChIInChI=1S/C22H23FN4O/c1-13(2)24-22(28)25-16-8-10-18-15(12-16)7-11-20(26-18)27-19-9-6-14-4-3-5-17(23)21(14)19/h3-5,7-8,10-13,19H,6,9H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyHNNJSTCIGMBEFR-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.00
Rot. Bonds4

About 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea

1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea (PubChem CID 68633602) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea
PubChem CID68633602
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc2nc(NC3CCc4cccc(F)c43)ccc2c1
InChIInChI=1S/C22H23FN4O/c1-13(2)24-22(28)25-16-8-10-18-15(12-16)7-11-20(26-18)27-19-9-6-14-4-3-5-17(23)21(14)19/h3-5,7-8,10-13,19H,6,9H2,1-2H3,(H,26,27)(H2,24,25,28)
InChIKeyHNNJSTCIGMBEFR-UHFFFAOYSA-N
XLogP5.00
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea (CID 68633602) is 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc2nc(NC3CCc4cccc(F)c43)ccc2c1.
What is the InChIKey of 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea?
The InChIKey is HNNJSTCIGMBEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-13(2)24-22(28)25-16-8-10-18-15(12-16)7-11-20(26-18)27-19-9-6-14-4-3-5-17(23)21(14)19/h3-5,7-8,10-13,19H,6,9H2,1-2H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea?
1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea has a molecular weight of 378.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-fluoro-2,3-dihydro-1H-inden-1-yl)amino]quinolin-6-yl]-3-propan-2-ylurea is sourced from PubChem (CID 68633602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).