pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone

C21H25N3O2 — CID 97189759

IUPACpyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NC[C@H]2CCOc3ccccc3C2)nc1)N1CCCC1
InChIInChI=1S/C21H25N3O2/c25-21(24-10-3-4-11-24)18-7-8-20(23-15-18)22-14-16-9-12-26-19-6-2-1-5-17(19)13-16/h1-2,5-8,15-16H,3-4,9-14H2,(H,22,23)/t16-/m0/s1
InChIKeyPWBOSVPHJBZLJX-INIZCTEOSA-N
MW351.45 g/mol
LogP3.37
Rot. Bonds4

About pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone

pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone (PubChem CID 97189759) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone
PubChem CID97189759
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Namepyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone
SMILESO=C(c1ccc(NC[C@H]2CCOc3ccccc3C2)nc1)N1CCCC1
InChIInChI=1S/C21H25N3O2/c25-21(24-10-3-4-11-24)18-7-8-20(23-15-18)22-14-16-9-12-26-19-6-2-1-5-17(19)13-16/h1-2,5-8,15-16H,3-4,9-14H2,(H,22,23)/t16-/m0/s1
InChIKeyPWBOSVPHJBZLJX-INIZCTEOSA-N
XLogP3.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone with MolForge

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Related Compounds

[6-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methylamino]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 97135307
[6-[(1-ethylpiperidin-2-yl)methylamino]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 131923003
(4-morpholin-4-ylpiperidin-1-yl)-[6-[[(3R)-oxan-3-yl]methylamino]-3-pyridinyl]methanone
CID 95226251
[6-(propylamino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 60722911
1-pyrrolidin-1-yl-2-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97280722
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
azepan-1-yl-[6-(propylamino)-3-pyridinyl]methanone
CID 62172577
[4-(2-methoxyphenyl)piperazin-1-yl]-[6-(oxolan-2-ylmethylamino)-3-pyridinyl]methanone
CID 109153538
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110070091
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone (CID 97189759) is pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone is O=C(c1ccc(NC[C@H]2CCOc3ccccc3C2)nc1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone?
The InChIKey is PWBOSVPHJBZLJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(24-10-3-4-11-24)18-7-8-20(23-15-18)22-14-16-9-12-26-19-6-2-1-5-17(19)13-16/h1-2,5-8,15-16H,3-4,9-14H2,(H,22,23)/t16-/m0/s1.
What are the key properties of pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone?
pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone has a molecular weight of 351.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[6-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylamino]-3-pyridinyl]methanone is sourced from PubChem (CID 97189759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).