1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea

C31H37FN4O3 — CID 142171138

IUPAC1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea
SMILESCOc1cc2c(cc1OC)C(CC1C=CC=C(F)C=C1)N(CCNC(=O)Nc1ccnc3c1CCCC3)CC2
InChIInChI=1S/C31H37FN4O3/c1-38-29-19-22-13-16-36(17-15-34-31(37)35-27-12-14-33-26-9-4-3-8-24(26)27)28(25(22)20-30(29)39-2)18-21-6-5-7-23(32)11-10-21/h5-7,10-12,14,19-21,28H,3-4,8-9,13,15-18H2,1-2H3,(H2,33,34,35,37)
InChIKeyCOESNWODYGXKDC-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.68
Rot. Bonds8

About 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea

1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea (PubChem CID 142171138) has the molecular formula C31H37FN4O3 and a molecular weight of 532.66 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea
PubChem CID142171138
Molecular FormulaC31H37FN4O3
Molecular Weight532.66 g/mol
Exact Mass532.28
IUPAC Name1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea
SMILESCOc1cc2c(cc1OC)C(CC1C=CC=C(F)C=C1)N(CCNC(=O)Nc1ccnc3c1CCCC3)CC2
InChIInChI=1S/C31H37FN4O3/c1-38-29-19-22-13-16-36(17-15-34-31(37)35-27-12-14-33-26-9-4-3-8-24(26)27)28(25(22)20-30(29)39-2)18-21-6-5-7-23(32)11-10-21/h5-7,10-12,14,19-21,28H,3-4,8-9,13,15-18H2,1-2H3,(H2,33,34,35,37)
InChIKeyCOESNWODYGXKDC-UHFFFAOYSA-N
XLogP5.68
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea with MolForge

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Related Compounds

1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
CID 10302615
1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10303848
1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
CID 22643342
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10280617
1-[2-[1-[(2,5-dimethoxyphenyl)methyl]-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10281037
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl N-quinolin-4-ylcarbamate
CID 10164729
1-[[2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
CID 42825739
1-tert-butyl-3-[[2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]urea
CID 46144145
1-[2-[6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(2-methyl-1H-quinolin-2-yl)urea
CID 22643336
ethyl 2-[2-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46276431
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 22643354

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea?
The IUPAC name of 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea (CID 142171138) is 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea is COc1cc2c(cc1OC)C(CC1C=CC=C(F)C=C1)N(CCNC(=O)Nc1ccnc3c1CCCC3)CC2.
What is the InChIKey of 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea?
The InChIKey is COESNWODYGXKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3/c1-38-29-19-22-13-16-36(17-15-34-31(37)35-27-12-14-33-26-9-4-3-8-24(26)27)28(25(22)20-30(29)39-2)18-21-6-5-7-23(32)11-10-21/h5-7,10-12,14,19-21,28H,3-4,8-9,13,15-18H2,1-2H3,(H2,33,34,35,37).
What are the key properties of 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea?
1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea has a molecular weight of 532.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-(5,6,7,8-tetrahydroquinolin-4-yl)urea is sourced from PubChem (CID 142171138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).