2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol

C14H15Cl2N3O — CID 56882980

IUPAC2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCCn2cncc2C1
InChIInChI=1S/C14H15Cl2N3O/c15-11-4-10(14(20)13(16)5-11)7-18-2-1-3-19-9-17-6-12(19)8-18/h4-6,9,20H,1-3,7-8H2
InChIKeyOBHVOVVIQOATJY-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.30
Rot. Bonds2

About 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol

2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol (PubChem CID 56882980) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol
PubChem CID56882980
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1CN1CCCn2cncc2C1
InChIInChI=1S/C14H15Cl2N3O/c15-11-4-10(14(20)13(16)5-11)7-18-2-1-3-19-9-17-6-12(19)8-18/h4-6,9,20H,1-3,7-8H2
InChIKeyOBHVOVVIQOATJY-UHFFFAOYSA-N
XLogP3.30
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82977282
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533
2,4-dichloro-6-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82979885
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2,4-dichloro-6-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenol
CID 50968839
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65069785
4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848231

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol?
The IUPAC name of 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol (CID 56882980) is 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol?
The canonical SMILES for 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol is Oc1c(Cl)cc(Cl)cc1CN1CCCn2cncc2C1.
What is the InChIKey of 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol?
The InChIKey is OBHVOVVIQOATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c15-11-4-10(14(20)13(16)5-11)7-18-2-1-3-19-9-17-6-12(19)8-18/h4-6,9,20H,1-3,7-8H2.
What are the key properties of 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol?
2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol has a molecular weight of 312.20 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-ylmethyl)phenol is sourced from PubChem (CID 56882980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).