3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline

C30H25Br2F4N3 — CID 145072720

IUPAC3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline
SMILESC/C=C(/C1=CCCC=N1)c1c2c(c3c(-c4ccccn4)nc(Br)cc3c1/C=C(\C)Br)C(C)(F)C(C)(F)C2(F)F
InChIInChI=1S/C30H25Br2F4N3/c1-5-17(20-10-6-8-12-37-20)23-18(14-16(2)31)19-15-22(32)39-27(21-11-7-9-13-38-21)24(19)25-26(23)30(35,36)29(4,34)28(25,3)33/h5,7,9-15H,6,8H2,1-4H3/b16-14+,17-5-
InChIKeyMYSKYEVGNAPKGV-PMMXBFAQSA-N
MW663.35 g/mol
LogP9.99
Rot. Bonds4

About 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline

3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline (PubChem CID 145072720) has the molecular formula C30H25Br2F4N3 and a molecular weight of 663.35 g/mol. Its IUPAC name is 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline.

Molecular Properties

Compound Name3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline
PubChem CID145072720
Molecular FormulaC30H25Br2F4N3
Molecular Weight663.35 g/mol
Exact Mass661.04
IUPAC Name3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline
SMILESC/C=C(/C1=CCCC=N1)c1c2c(c3c(-c4ccccn4)nc(Br)cc3c1/C=C(\C)Br)C(C)(F)C(C)(F)C2(F)F
InChIInChI=1S/C30H25Br2F4N3/c1-5-17(20-10-6-8-12-37-20)23-18(14-16(2)31)19-15-22(32)39-27(21-11-7-9-13-38-21)24(19)25-26(23)30(35,36)29(4,34)28(25,3)33/h5,7,9-15H,6,8H2,1-4H3/b16-14+,17-5-
InChIKeyMYSKYEVGNAPKGV-PMMXBFAQSA-N
XLogP9.99
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.35
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline with MolForge

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Related Compounds

6-[4-(trifluoromethyl)phenyl]-7H-indeno[2,1-c][1,5]naphthyridine
CID 127033744
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
6-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline
CID 18675896
7-[2-[4-[6-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoquinoline
CID 18675899
4-Bromo-1-[[3-(trifluoromethyl)phenyl]methyl]isoquinoline
CID 57471620
5-[[6-Propan-2-yl-5-(trifluoromethyl)pyridin-3-yl]methyl]isoquinoline
CID 58439243
CID 59522649
CID 59522649
CID 59522685
CID 59522685
CID 59522745
CID 59522745
3-[4-[3,5-Bis(trifluoromethyl)phenyl]-6-(2-naphthyl)-2-pyridyl]isoquinoline
CID 59863402
4-Bromo-5,7-difluoro-3-methyl-2-(4-methylpyridin-2-yl)quinoline
CID 66632235
2-Pyridin-2-yl-6-(8,9,10,11-tetrafluoro-7,12-diphenylbenzo[k]fluoranthen-3-yl)pyridine
CID 68189055

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline?
The IUPAC name of 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline (CID 145072720) is 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline.
What is the SMILES notation for 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline?
The canonical SMILES for 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline is C/C=C(/C1=CCCC=N1)c1c2c(c3c(-c4ccccn4)nc(Br)cc3c1/C=C(\C)Br)C(C)(F)C(C)(F)C2(F)F.
What is the InChIKey of 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline?
The InChIKey is MYSKYEVGNAPKGV-PMMXBFAQSA-N. The full InChI is InChI=1S/C30H25Br2F4N3/c1-5-17(20-10-6-8-12-37-20)23-18(14-16(2)31)19-15-22(32)39-27(21-11-7-9-13-38-21)24(19)25-26(23)30(35,36)29(4,34)28(25,3)33/h5,7,9-15H,6,8H2,1-4H3/b16-14+,17-5-.
What are the key properties of 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline?
3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline has a molecular weight of 663.35 g/mol, XLogP of 9.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(E)-2-bromoprop-1-enyl]-6-[(E)-1-(3,4-dihydropyridin-6-yl)prop-1-enyl]-7,7,8,9-tetrafluoro-8,9-dimethyl-1-pyridin-2-ylcyclopenta[h]isoquinoline is sourced from PubChem (CID 145072720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).