2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol

C22H17BrN2O — CID 136781696

IUPAC2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1Br
InChIInChI=1S/C22H17BrN2O/c23-18-11-14(6-8-20(18)26)22-17-12-24-10-9-16(17)21-15-4-2-1-3-13(15)5-7-19(21)25-22/h1-8,11,24,26H,9-10,12H2
InChIKeyCVDLSMWSJAWMME-UHFFFAOYSA-N
MW405.30 g/mol
LogP5.17
Rot. Bonds1

About 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol

2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol (PubChem CID 136781696) has the molecular formula C22H17BrN2O and a molecular weight of 405.30 g/mol. Its IUPAC name is 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol.

Molecular Properties

Compound Name2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
PubChem CID136781696
Molecular FormulaC22H17BrN2O
Molecular Weight405.30 g/mol
Exact Mass404.05
IUPAC Name2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
SMILESOc1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1Br
InChIInChI=1S/C22H17BrN2O/c23-18-11-14(6-8-20(18)26)22-17-12-24-10-9-16(17)21-15-4-2-1-3-13(15)5-7-19(21)25-22/h1-8,11,24,26H,9-10,12H2
InChIKeyCVDLSMWSJAWMME-UHFFFAOYSA-N
XLogP5.17
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.30
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromo-4,5-dimethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110529985
4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535496
5-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110535482
5-(3-ethoxy-4-propan-2-yloxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531676
5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
5-(2-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110534861
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531335
4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
CID 136781562
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
9-(3-chlorophenyl)-10-azatetracyclo[9.8.0.02,8.014,19]nonadeca-1(11),2(8),9,12,14,16,18-heptaene
CID 102408042
5-(2,4-diethoxy-5-nitrophenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol?
The IUPAC name of 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol (CID 136781696) is 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol.
What is the SMILES notation for 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol?
The canonical SMILES for 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol is Oc1ccc(-c2nc3ccc4ccccc4c3c3c2CNCC3)cc1Br.
What is the InChIKey of 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol?
The InChIKey is CVDLSMWSJAWMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O/c23-18-11-14(6-8-20(18)26)22-17-12-24-10-9-16(17)21-15-4-2-1-3-13(15)5-7-19(21)25-22/h1-8,11,24,26H,9-10,12H2.
What are the key properties of 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol?
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol has a molecular weight of 405.30 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol is sourced from PubChem (CID 136781696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).