(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane

C24H24BrN3 — CID 129108073

IUPAC(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCN1C2CC[C@@H](C2)C1c1ncc(-c2ccc3c(c2)CCc2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C24H24BrN3/c1-28-19-7-4-17(12-19)23(28)24-26-13-22(27-24)16-5-8-20-14(10-16)2-3-15-11-18(25)6-9-21(15)20/h5-6,8-11,13,17,19,23H,2-4,7,12H2,1H3,(H,26,27)/t17-,19?,23?/m0/s1
InChIKeyJHLDYVQNAPEDGT-OYMFQORVSA-N
MW434.38 g/mol
LogP5.76
Rot. Bonds2

About (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane

(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane (PubChem CID 129108073) has the molecular formula C24H24BrN3 and a molecular weight of 434.38 g/mol. Its IUPAC name is (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane
PubChem CID129108073
Molecular FormulaC24H24BrN3
Molecular Weight434.38 g/mol
Exact Mass433.12
IUPAC Name(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane
SMILESCN1C2CC[C@@H](C2)C1c1ncc(-c2ccc3c(c2)CCc2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C24H24BrN3/c1-28-19-7-4-17(12-19)23(28)24-26-13-22(27-24)16-5-8-20-14(10-16)2-3-15-11-18(25)6-9-21(15)20/h5-6,8-11,13,17,19,23H,2-4,7,12H2,1H3,(H,26,27)/t17-,19?,23?/m0/s1
InChIKeyJHLDYVQNAPEDGT-OYMFQORVSA-N
XLogP5.76
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154431153
methyl N-[2-[[5-[7-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)acetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 146518468
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(3S,4S)-2-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129108015
methyl N-[2-[(2S)-2-[5-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 67681811
1-[5-[7-[2-(1-amino-2-methylpropyl)-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 123475669
tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 77335267
tert-butyl 3-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9,10-dihydrophenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66621046
3-(7-bromo-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 151758348
tert-butyl (3S)-3-[5-[9,9,10,10-tetrafluoro-7-[2-[(1R,3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162546294
6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-methyl-5-azaspiro[2.4]heptane
CID 123850292
5-(7-bromo-9,9-difluorofluoren-2-yl)-2-(1-methylpyrrolidin-2-yl)-1H-imidazole
CID 91157040
3-(5-hexa-2,4-dien-3-yl-1H-imidazol-2-yl)-2-methyl-2-azabicyclo[2.2.1]heptane
CID 123361666

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane (CID 129108073) is (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane is CN1C2CC[C@@H](C2)C1c1ncc(-c2ccc3c(c2)CCc2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is JHLDYVQNAPEDGT-OYMFQORVSA-N. The full InChI is InChI=1S/C24H24BrN3/c1-28-19-7-4-17(12-19)23(28)24-26-13-22(27-24)16-5-8-20-14(10-16)2-3-15-11-18(25)6-9-21(15)20/h5-6,8-11,13,17,19,23H,2-4,7,12H2,1H3,(H,26,27)/t17-,19?,23?/m0/s1.
What are the key properties of (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane?
(4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 434.38 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-1H-imidazol-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129108073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).