2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid

C14H20N2O2 — CID 84633203

IUPAC2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESCc1ccc2c(c1C)N(C)CCCN2CC(=O)O
InChIInChI=1S/C14H20N2O2/c1-10-5-6-12-14(11(10)2)15(3)7-4-8-16(12)9-13(17)18/h5-6H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyZJMPLDDSMKMNGN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.03
Rot. Bonds2

About 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid

2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84633203) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84633203
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
SMILESCc1ccc2c(c1C)N(C)CCCN2CC(=O)O
InChIInChI=1S/C14H20N2O2/c1-10-5-6-12-14(11(10)2)15(3)7-4-8-16(12)9-13(17)18/h5-6H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyZJMPLDDSMKMNGN-UHFFFAOYSA-N
XLogP2.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid (CID 84633203) is 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is Cc1ccc2c(c1C)N(C)CCCN2CC(=O)O.
What is the InChIKey of 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is ZJMPLDDSMKMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-5-6-12-14(11(10)2)15(3)7-4-8-16(12)9-13(17)18/h5-6H,4,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid?
2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 248.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7-trimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84633203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).