(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C23H18FN3O4 — CID 11884281

IUPAC(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12
InChIInChI=1S/C23H18FN3O4/c24-17-5-2-1-4-15(17)14-7-8-18-16(12-14)22(29)27-10-9-26(13-19(27)21(28)25-18)23(30)20-6-3-11-31-20/h1-8,11-12,19H,9-10,13H2,(H,25,28)/t19-/m0/s1
InChIKeyURLOXPPLZZFSPY-IBGZPJMESA-N
MW419.41 g/mol
LogP3.00
Rot. Bonds2

About (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884281) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884281
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Name(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12
InChIInChI=1S/C23H18FN3O4/c24-17-5-2-1-4-15(17)14-7-8-18-16(12-14)22(29)27-10-9-26(13-19(27)21(28)25-18)23(30)20-6-3-11-31-20/h1-8,11-12,19H,9-10,13H2,(H,25,28)/t19-/m0/s1
InChIKeyURLOXPPLZZFSPY-IBGZPJMESA-N
XLogP3.00
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884281) is (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12.
What is the InChIKey of (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is URLOXPPLZZFSPY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18FN3O4/c24-17-5-2-1-4-15(17)14-7-8-18-16(12-14)22(29)27-10-9-26(13-19(27)21(28)25-18)23(30)20-6-3-11-31-20/h1-8,11-12,19H,9-10,13H2,(H,25,28)/t19-/m0/s1.
What are the key properties of (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 419.41 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).