(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

C18H25N3O4 — CID 97459480

IUPAC(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)C3CC3)CCN2C1
InChIInChI=1S/C18H25N3O4/c22-17(13-3-4-13)21-6-5-20-9-14(18(23)24)8-19(10-15(20)11-21)12-16-2-1-7-25-16/h1-2,7,13-15H,3-6,8-12H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyBNDWUFUZBSRYPN-CABCVRRESA-N
MW347.42 g/mol
LogP0.72
Rot. Bonds4

About (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid

(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (PubChem CID 97459480) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
PubChem CID97459480
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)C3CC3)CCN2C1
InChIInChI=1S/C18H25N3O4/c22-17(13-3-4-13)21-6-5-20-9-14(18(23)24)8-19(10-15(20)11-21)12-16-2-1-7-25-16/h1-2,7,13-15H,3-6,8-12H2,(H,23,24)/t14-,15+/m1/s1
InChIKeyBNDWUFUZBSRYPN-CABCVRRESA-N
XLogP0.72
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56915482
ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate
CID 131680325
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 97147422
[1-(furan-2-ylmethyl)piperidin-4-yl]-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 97201180
ethyl 9-(furan-2-ylmethyl)-2-(2-methylbenzoyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155865285
1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
3-(furan-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009587
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 97187338
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 72840432
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)piperidin-3-yl]methanone
CID 72892319
[(4aR,8aR)-7-(furan-2-ylmethyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72912623

Frequently Asked Questions

What is the IUPAC name of (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The IUPAC name of (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid (CID 97459480) is (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccco2)C[C@H]2CN(C(=O)C3CC3)CCN2C1.
What is the InChIKey of (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
The InChIKey is BNDWUFUZBSRYPN-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O4/c22-17(13-3-4-13)21-6-5-20-9-14(18(23)24)8-19(10-15(20)11-21)12-16-2-1-7-25-16/h1-2,7,13-15H,3-6,8-12H2,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid?
(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 97459480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).