[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium

C24H27ClFN4O3+ — CID 86664777

IUPAC[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium
SMILESCC(C)(C)[C@H]([NH3+])C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31)/p+1/t19-,20-/m1/s1
InChIKeyRROHQXCLLZSODJ-WOJBJXKFSA-O
MW473.96 g/mol
LogP2.41
Rot. Bonds2

About [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium

[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium (PubChem CID 86664777) has the molecular formula C24H27ClFN4O3+ and a molecular weight of 473.96 g/mol. Its IUPAC name is [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium
PubChem CID86664777
Molecular FormulaC24H27ClFN4O3+
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium
SMILESCC(C)(C)[C@H]([NH3+])C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31)/p+1/t19-,20-/m1/s1
InChIKeyRROHQXCLLZSODJ-WOJBJXKFSA-O
XLogP2.41
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium (CID 86664777) is [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium is CC(C)(C)[C@H]([NH3+])C(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4F)ccc3NC(=O)[C@H]2C1.
What is the InChIKey of [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
The InChIKey is RROHQXCLLZSODJ-WOJBJXKFSA-O. The full InChI is InChI=1S/C24H26ClFN4O3/c1-24(2,3)20(27)23(33)29-8-9-30-19(12-29)21(31)28-18-7-4-13(10-16(18)22(30)32)15-6-5-14(25)11-17(15)26/h4-7,10-11,19-20H,8-9,12,27H2,1-3H3,(H,28,31)/p+1/t19-,20-/m1/s1.
What are the key properties of [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium?
[(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium has a molecular weight of 473.96 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4aR)-9-(4-chloro-2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 86664777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).