9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C18H16BrClN4O2 — CID 169133714

IUPAC9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(Cc3ccc(Cl)cn3)CC12
InChIInChI=1S/C18H16BrClN4O2/c19-11-1-4-15-14(7-11)18(26)24-6-5-23(10-16(24)17(25)22-15)9-13-3-2-12(20)8-21-13/h1-4,7-8,16H,5-6,9-10H2,(H,22,25)
InChIKeyNSFCNICVOBUPFB-UHFFFAOYSA-N
MW435.71 g/mol
LogP2.78
Rot. Bonds2

About 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133714) has the molecular formula C18H16BrClN4O2 and a molecular weight of 435.71 g/mol. Its IUPAC name is 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133714
Molecular FormulaC18H16BrClN4O2
Molecular Weight435.71 g/mol
Exact Mass434.01
IUPAC Name9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(Br)cc2C(=O)N2CCN(Cc3ccc(Cl)cn3)CC12
InChIInChI=1S/C18H16BrClN4O2/c19-11-1-4-15-14(7-11)18(26)24-6-5-23(10-16(24)17(25)22-15)9-13-3-2-12(20)8-21-13/h1-4,7-8,16H,5-6,9-10H2,(H,22,25)
InChIKeyNSFCNICVOBUPFB-UHFFFAOYSA-N
XLogP2.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.71
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133714) is 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(Br)cc2C(=O)N2CCN(Cc3ccc(Cl)cn3)CC12.
What is the InChIKey of 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is NSFCNICVOBUPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2/c19-11-1-4-15-14(7-11)18(26)24-6-5-23(10-16(24)17(25)22-15)9-13-3-2-12(20)8-21-13/h1-4,7-8,16H,5-6,9-10H2,(H,22,25).
What are the key properties of 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 435.71 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3-[(5-chloro-2-pyridinyl)methyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).