1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea

C24H27F2N3O3 — CID 90791129

IUPAC1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea
SMILESCOc1cc2c(cc1OC)[C@@]13CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]1N(CC3)C2
InChIInChI=1S/C24H27F2N3O3/c1-31-20-9-14-13-29-8-7-24(17(14)12-21(20)32-2)6-5-16(11-22(24)29)28-23(30)27-15-3-4-18(25)19(26)10-15/h3-4,9-10,12,16,22H,5-8,11,13H2,1-2H3,(H2,27,28,30)/t16-,22+,24+/m1/s1
InChIKeyIAFOZSJSFVXWLZ-LZGLPUDESA-N
MW443.49 g/mol
LogP4.18
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea

1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea (PubChem CID 90791129) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea
PubChem CID90791129
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea
SMILESCOc1cc2c(cc1OC)[C@@]13CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]1N(CC3)C2
InChIInChI=1S/C24H27F2N3O3/c1-31-20-9-14-13-29-8-7-24(17(14)12-21(20)32-2)6-5-16(11-22(24)29)28-23(30)27-15-3-4-18(25)19(26)10-15/h3-4,9-10,12,16,22H,5-8,11,13H2,1-2H3,(H2,27,28,30)/t16-,22+,24+/m1/s1
InChIKeyIAFOZSJSFVXWLZ-LZGLPUDESA-N
XLogP4.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea with MolForge

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Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
1-[(3aS,6S,7aR)-1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91399271
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978890
1-[3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87978888
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(2-fluoroethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 87980255
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(pyridin-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91570241
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3,3,3-trifluoro-2-methylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 86601320
1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 87979445
1-[3a-(3,4-dimethoxyphenyl)-1-(1H-imidazol-2-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 11479131
1-[3a-(3,4-dimethoxyphenyl)-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 11262207
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-triene
CID 162892215
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(3-piperidin-1-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea;bis(2,2,2-trifluoroacetic acid)
CID 87978889

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea (CID 90791129) is 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea is COc1cc2c(cc1OC)[C@@]13CC[C@@H](NC(=O)Nc4ccc(F)c(F)c4)C[C@@H]1N(CC3)C2.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea?
The InChIKey is IAFOZSJSFVXWLZ-LZGLPUDESA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-31-20-9-14-13-29-8-7-24(17(14)12-21(20)32-2)6-5-16(11-22(24)29)28-23(30)27-15-3-4-18(25)19(26)10-15/h3-4,9-10,12,16,22H,5-8,11,13H2,1-2H3,(H2,27,28,30)/t16-,22+,24+/m1/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea?
1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea has a molecular weight of 443.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1S,10S,12R)-4,5-dimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-12-yl]urea is sourced from PubChem (CID 90791129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).