4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol

C24H20BrNO — CID 135831041

IUPAC4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol
SMILESC[C@H]1CCc2c(-c3cc(Br)ccc3O)nc3ccc4ccccc4c3c2C1
InChIInChI=1S/C24H20BrNO/c1-14-6-9-18-19(12-14)23-17-5-3-2-4-15(17)7-10-21(23)26-24(18)20-13-16(25)8-11-22(20)27/h2-5,7-8,10-11,13-14,27H,6,9,12H2,1H3/t14-/m0/s1
InChIKeyRENXPLYJQBTTFQ-AWEZNQCLSA-N
MW418.33 g/mol
LogP6.65
Rot. Bonds1

About 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol

4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol (PubChem CID 135831041) has the molecular formula C24H20BrNO and a molecular weight of 418.33 g/mol. Its IUPAC name is 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol
PubChem CID135831041
Molecular FormulaC24H20BrNO
Molecular Weight418.33 g/mol
Exact Mass417.07
IUPAC Name4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol
SMILESC[C@H]1CCc2c(-c3cc(Br)ccc3O)nc3ccc4ccccc4c3c2C1
InChIInChI=1S/C24H20BrNO/c1-14-6-9-18-19(12-14)23-17-5-3-2-4-15(17)7-10-21(23)26-24(18)20-13-16(25)8-11-22(20)27/h2-5,7-8,10-11,13-14,27H,6,9,12H2,1H3/t14-/m0/s1
InChIKeyRENXPLYJQBTTFQ-AWEZNQCLSA-N
XLogP6.65
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 1205275
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CID 1046041
3-(9-methyl-8,9,10,11-tetrahydrobenzo[a]acridin-12-yl)phenol;hydrochloride
CID 90485336
2-bromo-6-ethoxy-4-(10-methyl-8,9,10,11-tetrahydrobenzo[a]acridin-12-yl)phenol
CID 4314975
2-bromo-4-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 136781696
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CID 102369374
4-bromo-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
CID 135429377
(2S)-N-(4-bromo-2-fluorophenyl)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 2094922
5-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydrobenzo[a]phenanthridine;hydrochloride
CID 146050890
2-(1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridin-5-yl)benzoic acid
CID 110535495
2-bromo-5,6-dihydrobenzo[c]acridin-7-amine
CID 46889356
5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
CID 1202976

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol?
The IUPAC name of 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol (CID 135831041) is 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol is C[C@H]1CCc2c(-c3cc(Br)ccc3O)nc3ccc4ccccc4c3c2C1.
What is the InChIKey of 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol?
The InChIKey is RENXPLYJQBTTFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20BrNO/c1-14-6-9-18-19(12-14)23-17-5-3-2-4-15(17)7-10-21(23)26-24(18)20-13-16(25)8-11-22(20)27/h2-5,7-8,10-11,13-14,27H,6,9,12H2,1H3/t14-/m0/s1.
What are the key properties of 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol?
4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol has a molecular weight of 418.33 g/mol, XLogP of 6.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S)-2-methyl-1,2,3,4-tetrahydrobenzo[a]phenanthridin-5-yl]phenol is sourced from PubChem (CID 135831041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).