(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

C22H23FN4O3 — CID 7142614

IUPAC(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESCC(C)NC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C22H23FN4O3/c1-13(2)24-22(30)26-9-10-27-19(12-26)20(28)25-18-8-7-14(11-16(18)21(27)29)15-5-3-4-6-17(15)23/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,24,30)(H,25,28)/t19-/m1/s1
InChIKeyWIOKWEFDNYTFSF-LJQANCHMSA-N
MW410.45 g/mol
LogP2.69
Rot. Bonds2

About (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide

(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (PubChem CID 7142614) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
PubChem CID7142614
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESCC(C)NC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C22H23FN4O3/c1-13(2)24-22(30)26-9-10-27-19(12-26)20(28)25-18-8-7-14(11-16(18)21(27)29)15-5-3-4-6-17(15)23/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,24,30)(H,25,28)/t19-/m1/s1
InChIKeyWIOKWEFDNYTFSF-LJQANCHMSA-N
XLogP2.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (CID 7142614) is (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is CC(C)NC(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1.
What is the InChIKey of (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The InChIKey is WIOKWEFDNYTFSF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-13(2)24-22(30)26-9-10-27-19(12-26)20(28)25-18-8-7-14(11-16(18)21(27)29)15-5-3-4-6-17(15)23/h3-8,11,13,19H,9-10,12H2,1-2H3,(H,24,30)(H,25,28)/t19-/m1/s1.
What are the key properties of (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
(4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(2-fluorophenyl)-5,11-dioxo-N-propan-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 7142614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).