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

C24H21N5O4 — CID 11884287

IUPAC(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cnccn4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C24H21N5O4/c1-33-17-5-2-15(3-6-17)16-4-7-19-18(12-16)23(31)29-11-10-28(14-21(29)22(30)27-19)24(32)20-13-25-8-9-26-20/h2-9,12-13,21H,10-11,14H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeySWIUYDHDLUEBNG-NRFANRHFSA-N
MW443.46 g/mol
LogP2.07
Rot. Bonds3

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

(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884287) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884287
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cnccn4)C[C@H]2C(=O)N3)cc1
InChIInChI=1S/C24H21N5O4/c1-33-17-5-2-15(3-6-17)16-4-7-19-18(12-16)23(31)29-11-10-28(14-21(29)22(30)27-19)24(32)20-13-25-8-9-26-20/h2-9,12-13,21H,10-11,14H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeySWIUYDHDLUEBNG-NRFANRHFSA-N
XLogP2.07
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-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-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884287) is (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-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-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4cnccn4)C[C@H]2C(=O)N3)cc1.
What is the InChIKey of (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is SWIUYDHDLUEBNG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-33-17-5-2-15(3-6-17)16-4-7-19-18(12-16)23(31)29-11-10-28(14-21(29)22(30)27-19)24(32)20-13-25-8-9-26-20/h2-9,12-13,21H,10-11,14H2,1H3,(H,27,30)/t21-/m0/s1.
What are the key properties of (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 443.46 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-(4-methoxyphenyl)-3-(pyrazine-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 11884287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).