(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H25N3O3 — CID 94197913

IUPAC(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H25N3O3/c25-21(19-15-26-17-7-3-4-8-18(17)27-19)23-14-16-9-10-20(22-13-16)24-11-5-1-2-6-12-24/h3-4,7-10,13,19H,1-2,5-6,11-12,14-15H2,(H,23,25)/t19-/m0/s1
InChIKeyYLZJLRKHRYYDNB-IBGZPJMESA-N
MW367.45 g/mol
LogP2.92
Rot. Bonds4

About (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 94197913) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID94197913
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H25N3O3/c25-21(19-15-26-17-7-3-4-8-18(17)27-19)23-14-16-9-10-20(22-13-16)24-11-5-1-2-6-12-24/h3-4,7-10,13,19H,1-2,5-6,11-12,14-15H2,(H,23,25)/t19-/m0/s1
InChIKeyYLZJLRKHRYYDNB-IBGZPJMESA-N
XLogP2.92
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71842552
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122318228
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122353117
4-acetyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16602320
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122327576
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
(3R)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9049885
2-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55749921
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90544921
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125148607
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 86852864

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 94197913) is (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCc1ccc(N2CCCCCC2)nc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YLZJLRKHRYYDNB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(19-15-26-17-7-3-4-8-18(17)27-19)23-14-16-9-10-20(22-13-16)24-11-5-1-2-6-12-24/h3-4,7-10,13,19H,1-2,5-6,11-12,14-15H2,(H,23,25)/t19-/m0/s1.
What are the key properties of (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 94197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).