4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one

C22H27N5O3 — CID 51938535

IUPAC4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C22H27N5O3/c28-20(11-14-26-16-7-3-4-9-18(16)30-15-21(26)29)25-13-6-8-17(25)22-24-23-19-10-2-1-5-12-27(19)22/h3-4,7,9,17H,1-2,5-6,8,10-15H2/t17-/m0/s1
InChIKeyFYDLOQNGVSULAK-KRWDZBQOSA-N
MW409.49 g/mol
LogP2.48
Rot. Bonds4

About 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one

4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 51938535) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID51938535
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C22H27N5O3/c28-20(11-14-26-16-7-3-4-9-18(16)30-15-21(26)29)25-13-6-8-17(25)22-24-23-19-10-2-1-5-12-27(19)22/h3-4,7,9,17H,1-2,5-6,8,10-15H2/t17-/m0/s1
InChIKeyFYDLOQNGVSULAK-KRWDZBQOSA-N
XLogP2.48
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9207075
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 26818621
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212536
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132495
6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
CID 55618026
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
2-(3-bromophenoxy)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51728745

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one (CID 51938535) is 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is FYDLOQNGVSULAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-20(11-14-26-16-7-3-4-9-18(16)30-15-21(26)29)25-13-6-8-17(25)22-24-23-19-10-2-1-5-12-27(19)22/h3-4,7,9,17H,1-2,5-6,8,10-15H2/t17-/m0/s1.
What are the key properties of 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 409.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 51938535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).