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

C16H17N3O — CID 115311089

IUPAC(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1ncccc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C16H17N3O/c1-12-13(6-4-9-17-12)16(20)19-11-5-10-18-14-7-2-3-8-15(14)19/h2-4,6-9,18H,5,10-11H2,1H3
InChIKeyNPCVDRCUDAXQEJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.85
Rot. Bonds1

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

(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 115311089) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID115311089
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1ncccc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C16H17N3O/c1-12-13(6-4-9-17-12)16(20)19-11-5-10-18-14-7-2-3-8-15(14)19/h2-4,6-9,18H,5,10-11H2,1H3
InChIKeyNPCVDRCUDAXQEJ-UHFFFAOYSA-N
XLogP2.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
6-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)-1H-pyridin-2-one
CID 104772907
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
CID 104517918
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone
CID 59294486

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 115311089) is (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is Cc1ncccc1C(=O)N1CCCNc2ccccc21.
What is the InChIKey of (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is NPCVDRCUDAXQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-13(6-4-9-17-12)16(20)19-11-5-10-18-14-7-2-3-8-15(14)19/h2-4,6-9,18H,5,10-11H2,1H3.
What are the key properties of (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 267.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 115311089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).