(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C15H15N3O2 — CID 63851022

IUPAC(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cncc(O)c1)N1CCNCc2ccccc21
InChIInChI=1S/C15H15N3O2/c19-13-7-12(9-17-10-13)15(20)18-6-5-16-8-11-3-1-2-4-14(11)18/h1-4,7,9-10,16,19H,5-6,8H2
InChIKeyLELKHSHOFMBPKR-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.54
Rot. Bonds1

About (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 63851022) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID63851022
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cncc(O)c1)N1CCNCc2ccccc21
InChIInChI=1S/C15H15N3O2/c19-13-7-12(9-17-10-13)15(20)18-6-5-16-8-11-3-1-2-4-14(11)18/h1-4,7,9-10,16,19H,5-6,8H2
InChIKeyLELKHSHOFMBPKR-UHFFFAOYSA-N
XLogP1.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 115737094
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 64951302
(3-bromo-5-chlorophenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107939860
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
2-(3-hydroxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63100746
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521196
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 63851022) is (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is O=C(c1cncc(O)c1)N1CCNCc2ccccc21.
What is the InChIKey of (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is LELKHSHOFMBPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-13-7-12(9-17-10-13)15(20)18-6-5-16-8-11-3-1-2-4-14(11)18/h1-4,7,9-10,16,19H,5-6,8H2.
What are the key properties of (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 269.30 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 63851022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).