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

C24H20ClN3O5 — CID 11884282

IUPAC(4aS)-9-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3ccco3)C[C@H]1C(=O)N2
InChIInChI=1S/C24H20ClN3O5/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyAMICNUAFIBJPDU-IBGZPJMESA-N
MW465.89 g/mol
LogP3.53
Rot. Bonds3

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

(4aS)-9-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 11884282) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is (4aS)-9-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID11884282
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name(4aS)-9-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3ccco3)C[C@H]1C(=O)N2
InChIInChI=1S/C24H20ClN3O5/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyAMICNUAFIBJPDU-IBGZPJMESA-N
XLogP3.53
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS)-9-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 11884282) is (4aS)-9-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3ccco3)C[C@H]1C(=O)N2.
What is the InChIKey of (4aS)-9-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is AMICNUAFIBJPDU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-32-20-7-5-15(25)12-16(20)14-4-6-18-17(11-14)23(30)28-9-8-27(13-19(28)22(29)26-18)24(31)21-3-2-10-33-21/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (4aS)-9-(5-chloro-2-methoxyphenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-9-(5-chloro-2-methoxyphenyl)-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 465.89 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-(5-chloro-2-methoxyphenyl)-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 11884282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).