1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea

C21H22FN5O — CID 59652815

IUPAC1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2
InChIInChI=1S/C21H22FN5O/c22-17-5-1-3-15(9-17)11-24-21(28)26-18-7-6-16-4-2-8-27(20(16)10-18)13-19-12-23-14-25-19/h1,3,5-7,9-10,12,14H,2,4,8,11,13H2,(H,23,25)(H2,24,26,28)
InChIKeyXUHVKLBGCVRABF-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.82
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea

1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea (PubChem CID 59652815) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea
PubChem CID59652815
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2
InChIInChI=1S/C21H22FN5O/c22-17-5-1-3-15(9-17)11-24-21(28)26-18-7-6-16-4-2-8-27(20(16)10-18)13-19-12-23-14-25-19/h1,3,5-7,9-10,12,14H,2,4,8,11,13H2,(H,23,25)(H2,24,26,28)
InChIKeyXUHVKLBGCVRABF-UHFFFAOYSA-N
XLogP3.82
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9976743
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(3R)-3-benzyl-7-cyano-1-(1H-imidazol-5-ylmethyl)-N,N-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10501927
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CID 10765096
N-tert-butyl-3-(4-fluorophenyl)-4H-imidazo[1,5-a]quinoxaline-5-carboxamide
CID 10832597
4-(2-Fluorophenyl)-12-(2-phenylethyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10862033
12-Benzyl-4-(2,5-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10905261
12-Benzyl-4-(2,4-difluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 10971225
12-Benzyl-4-(3-fluorophenyl)-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11014215

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea (CID 59652815) is 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea is O=C(NCc1cccc(F)c1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCC2.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea?
The InChIKey is XUHVKLBGCVRABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-17-5-1-3-15(9-17)11-24-21(28)26-18-7-6-16-4-2-8-27(20(16)10-18)13-19-12-23-14-25-19/h1,3,5-7,9-10,12,14H,2,4,8,11,13H2,(H,23,25)(H2,24,26,28).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea has a molecular weight of 379.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]urea is sourced from PubChem (CID 59652815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).