2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride

C10H11BrClN3O3 — CID 66967063

IUPAC2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C10H10BrN3O3.ClH/c11-7-1-6-3-14(5-9(16)17)4-8(15)13-10(6)12-2-7;/h1-2H,3-5H2,(H,16,17)(H,12,13,15);1H
InChIKeyZVILLJJFDAJNAE-UHFFFAOYSA-N
MW336.57 g/mol
LogP1.10
Rot. Bonds2

About 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride

2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride (PubChem CID 66967063) has the molecular formula C10H11BrClN3O3 and a molecular weight of 336.57 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride
PubChem CID66967063
Molecular FormulaC10H11BrClN3O3
Molecular Weight336.57 g/mol
Exact Mass334.97
IUPAC Name2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)CN1CC(=O)Nc2ncc(Br)cc2C1
InChIInChI=1S/C10H10BrN3O3.ClH/c11-7-1-6-3-14(5-9(16)17)4-8(15)13-10(6)12-2-7;/h1-2H,3-5H2,(H,16,17)(H,12,13,15);1H
InChIKeyZVILLJJFDAJNAE-UHFFFAOYSA-N
XLogP1.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride (CID 66967063) is 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride is Cl.O=C(O)CN1CC(=O)Nc2ncc(Br)cc2C1.
What is the InChIKey of 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride?
The InChIKey is ZVILLJJFDAJNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O3.ClH/c11-7-1-6-3-14(5-9(16)17)4-8(15)13-10(6)12-2-7;/h1-2H,3-5H2,(H,16,17)(H,12,13,15);1H.
What are the key properties of 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride?
2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride has a molecular weight of 336.57 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 66967063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).