(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene

C18H12BrF3N2O — CID 135285963

IUPAC(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
SMILESFc1cc2nc3n(c2cc1Br)C(c1ccccc1OC(F)F)[C@@H]1C[C@H]31
InChIInChI=1S/C18H12BrF3N2O/c19-11-6-14-13(7-12(11)20)23-17-10-5-9(10)16(24(14)17)8-3-1-2-4-15(8)25-18(21)22/h1-4,6-7,9-10,16,18H,5H2/t9-,10+,16?/m1/s1
InChIKeyBJEMFFWEUUXDTP-KXTRXUQASA-N
MW409.21 g/mol
LogP5.25
Rot. Bonds3

About (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene

(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene (PubChem CID 135285963) has the molecular formula C18H12BrF3N2O and a molecular weight of 409.21 g/mol. Its IUPAC name is (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene.

Molecular Properties

Compound Name(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
PubChem CID135285963
Molecular FormulaC18H12BrF3N2O
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene
SMILESFc1cc2nc3n(c2cc1Br)C(c1ccccc1OC(F)F)[C@@H]1C[C@H]31
InChIInChI=1S/C18H12BrF3N2O/c19-11-6-14-13(7-12(11)20)23-17-10-5-9(10)16(24(14)17)8-3-1-2-4-15(8)25-18(21)22/h1-4,6-7,9-10,16,18H,5H2/t9-,10+,16?/m1/s1
InChIKeyBJEMFFWEUUXDTP-KXTRXUQASA-N
XLogP5.25
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.21
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R)-7-bromo-1-[2-(difluoromethoxy)phenyl]-6-fluoro-3-methoxy-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156374
2-[5-[(3R,4S,6R)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
CID 135285903
7-bromo-1-[2-(difluoromethoxy)phenyl]-3-ethoxy-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123606083
(1S,3R)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 175999013
2-[(1R,3S)-7-bromo-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl]acetic acid
CID 122619860
(1R,3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 118156351
2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
CID 135285930
(3S)-7-bromo-1-[2-(difluoromethoxy)phenyl]-3,8-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141753
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylbenzimidazole
CID 118108433
2-(7-bromo-6-fluoro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl)phenol;ethane
CID 145244192
(1S)-7-bromo-6-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118141743
(1R)-1-[2-bromo-6-(difluoromethoxy)phenyl]-7-chloro-3-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 138549282

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene?
The IUPAC name of (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene (CID 135285963) is (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene.
What is the SMILES notation for (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene?
The canonical SMILES for (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene is Fc1cc2nc3n(c2cc1Br)C(c1ccccc1OC(F)F)[C@@H]1C[C@H]31.
What is the InChIKey of (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene?
The InChIKey is BJEMFFWEUUXDTP-KXTRXUQASA-N. The full InChI is InChI=1S/C18H12BrF3N2O/c19-11-6-14-13(7-12(11)20)23-17-10-5-9(10)16(24(14)17)8-3-1-2-4-15(8)25-18(21)22/h1-4,6-7,9-10,16,18H,5H2/t9-,10+,16?/m1/s1.
What are the key properties of (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene?
(4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene has a molecular weight of 409.21 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),7,9,11-tetraene is sourced from PubChem (CID 135285963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).