3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol

C15H16N2O — CID 40637861

IUPAC3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESOc1cccc([C@H]2CCNc3ccccc3N2)c1
InChIInChI=1S/C15H16N2O/c18-12-5-3-4-11(10-12)13-8-9-16-14-6-1-2-7-15(14)17-13/h1-7,10,13,16-18H,8-9H2/t13-/m1/s1
InChIKeyBXIXMZPVOUNIFJ-CYBMUJFWSA-N
MW240.31 g/mol
LogP3.36
Rot. Bonds1

About 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol

3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol (PubChem CID 40637861) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol.

Molecular Properties

Compound Name3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol
PubChem CID40637861
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol
SMILESOc1cccc([C@H]2CCNc3ccccc3N2)c1
InChIInChI=1S/C15H16N2O/c18-12-5-3-4-11(10-12)13-8-9-16-14-6-1-2-7-15(14)17-13/h1-7,10,13,16-18H,8-9H2/t13-/m1/s1
InChIKeyBXIXMZPVOUNIFJ-CYBMUJFWSA-N
XLogP3.36
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 2771647
4-(3-hydroxyphenyl)-1,3-diazinan-2-one
CID 105445856
(4R)-4-(3-hydroxyphenyl)imidazolidin-2-one
CID 131198796
(2R)-2-(3-bromophenyl)-1,2,3,4-tetrahydroquinoxaline
CID 53375541
3-[(2S)-piperidin-2-yl]phenol
CID 55277853
4-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 16740807
2-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroquinoxaline
CID 71271669
(4S)-4-(3-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185449
2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile
CID 168541860
3-pyrrolidin-3-ylphenol
CID 12937992
3-pyrrolidin-3-ylphenol;hydrochloride
CID 139593330
3-(4,4-difluoropiperidin-2-yl)phenol
CID 84782688

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol?
The IUPAC name of 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol (CID 40637861) is 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol.
What is the SMILES notation for 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol?
The canonical SMILES for 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol is Oc1cccc([C@H]2CCNc3ccccc3N2)c1.
What is the InChIKey of 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol?
The InChIKey is BXIXMZPVOUNIFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O/c18-12-5-3-4-11(10-12)13-8-9-16-14-6-1-2-7-15(14)17-13/h1-7,10,13,16-18H,8-9H2/t13-/m1/s1.
What are the key properties of 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol?
3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol has a molecular weight of 240.31 g/mol, XLogP of 3.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl]phenol is sourced from PubChem (CID 40637861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).