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

C25H27FN4O3 — CID 11884271

IUPAC(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12
InChIInChI=1S/C25H27FN4O3/c26-20-9-5-4-8-18(20)16-10-11-21-19(14-16)24(32)30-13-12-29(15-22(30)23(31)28-21)25(33)27-17-6-2-1-3-7-17/h4-5,8-11,14,17,22H,1-3,6-7,12-13,15H2,(H,27,33)(H,28,31)/t22-/m1/s1
InChIKeyFWDXVEYHDFFSIF-JOCHJYFZSA-N
MW450.51 g/mol
LogP3.61
Rot. Bonds2

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

(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (PubChem CID 11884271) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
PubChem CID11884271
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
SMILESO=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12
InChIInChI=1S/C25H27FN4O3/c26-20-9-5-4-8-18(20)16-10-11-21-19(14-16)24(32)30-13-12-29(15-22(30)23(31)28-21)25(33)27-17-6-2-1-3-7-17/h4-5,8-11,14,17,22H,1-3,6-7,12-13,15H2,(H,27,33)(H,28,31)/t22-/m1/s1
InChIKeyFWDXVEYHDFFSIF-JOCHJYFZSA-N
XLogP3.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide (CID 11884271) is (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is O=C1Nc2ccc(-c3ccccc3F)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12.
What is the InChIKey of (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
The InChIKey is FWDXVEYHDFFSIF-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN4O3/c26-20-9-5-4-8-18(20)16-10-11-21-19(14-16)24(32)30-13-12-29(15-22(30)23(31)28-21)25(33)27-17-6-2-1-3-7-17/h4-5,8-11,14,17,22H,1-3,6-7,12-13,15H2,(H,27,33)(H,28,31)/t22-/m1/s1.
What are the key properties of (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide?
(4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-N-cyclohexyl-9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 11884271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).