(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C23H20FN3O3S — CID 70805072

IUPAC(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(C3C=CC=CC3F)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@H]12
InChIInChI=1S/C23H20FN3O3S/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/h1-8,11-12,15,17,19H,9-10,13H2,(H,25,28)/t15?,17?,19-/m1/s1
InChIKeyZQMTUDVEYRKAMM-GXOAENINSA-N
MW437.50 g/mol
LogP3.21
Rot. Bonds2

About (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 70805072) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID70805072
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(C3C=CC=CC3F)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@H]12
InChIInChI=1S/C23H20FN3O3S/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/h1-8,11-12,15,17,19H,9-10,13H2,(H,25,28)/t15?,17?,19-/m1/s1
InChIKeyZQMTUDVEYRKAMM-GXOAENINSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aR)-7-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
3-(2-hydroxy-2-phenylacetyl)-9-thiophen-2-yl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3765286
(4aR)-3-benzoyl-9-(4-chlorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142420
(4aR)-3-(cyclopropanecarbonyl)-9-(2-fluorophenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884187
3-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-9-[3-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133761
2-[2-[(4aR)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 7135480
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
9-methyl-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 169133827
(4aS)-3-(furan-2-carbonyl)-9-(furan-2-yl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884280
(4aS)-9-(furan-2-yl)-3-[4-(trifluoromethyl)benzoyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911610
(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
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-carboxamide
CID 28963221

Frequently Asked Questions

What is the IUPAC name of (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 70805072) is (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(C3C=CC=CC3F)cc2C(=O)N2CCN(C(=O)c3cccs3)C[C@H]12.
What is the InChIKey of (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is ZQMTUDVEYRKAMM-GXOAENINSA-N. The full InChI is InChI=1S/C23H20FN3O3S/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/h1-8,11-12,15,17,19H,9-10,13H2,(H,25,28)/t15?,17?,19-/m1/s1.
What are the key properties of (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 437.50 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-9-(6-fluorocyclohexa-2,4-dien-1-yl)-3-(thiophene-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 70805072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).