4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene

C27H28BrFN2O2 — CID 143312890

IUPAC4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene
SMILESCC1=CCC=C(C2C=C(c3cc(Br)ccc3N)CCN2C=O)C=C1.COc1ccc(F)cc1
InChIInChI=1S/C20H21BrN2O.C7H7FO/c1-14-3-2-4-15(6-5-14)20-11-16(9-10-23(20)13-24)18-12-17(21)7-8-19(18)22;1-9-7-4-2-6(8)3-5-7/h3-8,11-13,20H,2,9-10,22H2,1H3;2-5H,1H3
InChIKeyRKFVCMILANIWNL-UHFFFAOYSA-N
MW511.44 g/mol
LogP6.31
Rot. Bonds4

About 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene

4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene (PubChem CID 143312890) has the molecular formula C27H28BrFN2O2 and a molecular weight of 511.44 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene
PubChem CID143312890
Molecular FormulaC27H28BrFN2O2
Molecular Weight511.44 g/mol
Exact Mass510.13
IUPAC Name4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene
SMILESCC1=CCC=C(C2C=C(c3cc(Br)ccc3N)CCN2C=O)C=C1.COc1ccc(F)cc1
InChIInChI=1S/C20H21BrN2O.C7H7FO/c1-14-3-2-4-15(6-5-14)20-11-16(9-10-23(20)13-24)18-12-17(21)7-8-19(18)22;1-9-7-4-2-6(8)3-5-7/h3-8,11-13,20H,2,9-10,22H2,1H3;2-5H,1H3
InChIKeyRKFVCMILANIWNL-UHFFFAOYSA-N
XLogP6.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 143312584
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143536008
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CID 154348280
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
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CID 79512202
4,14-dibromo-8-(4-methoxyphenyl)tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
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2-(5-bromo-2-methylphenoxy)-4-methoxyaniline
CID 107283339
6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
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2-fluoro-4-methoxyaniline
CID 3756383
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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene?
The IUPAC name of 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene (CID 143312890) is 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene?
The canonical SMILES for 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene is CC1=CCC=C(C2C=C(c3cc(Br)ccc3N)CCN2C=O)C=C1.COc1ccc(F)cc1.
What is the InChIKey of 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene?
The InChIKey is RKFVCMILANIWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O.C7H7FO/c1-14-3-2-4-15(6-5-14)20-11-16(9-10-23(20)13-24)18-12-17(21)7-8-19(18)22;1-9-7-4-2-6(8)3-5-7/h3-8,11-13,20H,2,9-10,22H2,1H3;2-5H,1H3.
What are the key properties of 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene?
4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene has a molecular weight of 511.44 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromophenyl)-6-(5-methylcyclohepta-1,4,6-trien-1-yl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-fluoro-4-methoxybenzene is sourced from PubChem (CID 143312890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).