[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

C23H30N4O3 — CID 51938502

IUPAC[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C23H30N4O3/c28-23(17-9-11-18(12-10-17)30-16-19-6-5-15-29-19)26-14-4-7-20(26)22-25-24-21-8-2-1-3-13-27(21)22/h9-12,19-20H,1-8,13-16H2/t19-,20+/m0/s1
InChIKeyUHDRHVZOFONYID-VQTJNVASSA-N
MW410.52 g/mol
LogP3.54
Rot. Bonds5

About [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone

[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 51938502) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID51938502
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C23H30N4O3/c28-23(17-9-11-18(12-10-17)30-16-19-6-5-15-29-19)26-14-4-7-20(26)22-25-24-21-8-2-1-3-13-27(21)22/h9-12,19-20H,1-8,13-16H2/t19-,20+/m0/s1
InChIKeyUHDRHVZOFONYID-VQTJNVASSA-N
XLogP3.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(oxolan-2-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55556391
(2S)-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 95901253
(2R)-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-2-carboxamide
CID 95901252
(6-ethoxy-3-pyridinyl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 52519858
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 9461544
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
(2,3-dimethylquinoxalin-6-yl)-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51938561
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51308000
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone (CID 51938502) is [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@@H]1c1nnc2n1CCCCC2.
What is the InChIKey of [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UHDRHVZOFONYID-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N4O3/c28-23(17-9-11-18(12-10-17)30-16-19-6-5-15-29-19)26-14-4-7-20(26)22-25-24-21-8-2-1-3-13-27(21)22/h9-12,19-20H,1-8,13-16H2/t19-,20+/m0/s1.
What are the key properties of [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone?
[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51938502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).