5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

C24H22BrN5O — CID 147635335

IUPAC5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCCc3c(Br)cccc3N2)O1
InChIInChI=1S/C24H22BrN5O/c1-15-13-30(21-8-7-16(12-26)23-18(21)4-3-10-27-23)14-22(31-15)24-28-11-9-17-19(25)5-2-6-20(17)29-24/h2-8,10,15,22H,9,11,13-14H2,1H3,(H,28,29)/t15-,22-/m1/s1
InChIKeyGGNJXHNFSLKAOP-IVZQSRNASA-N
MW476.38 g/mol
LogP4.53
Rot. Bonds2

About 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile

5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (PubChem CID 147635335) has the molecular formula C24H22BrN5O and a molecular weight of 476.38 g/mol. Its IUPAC name is 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
PubChem CID147635335
Molecular FormulaC24H22BrN5O
Molecular Weight476.38 g/mol
Exact Mass475.10
IUPAC Name5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCCc3c(Br)cccc3N2)O1
InChIInChI=1S/C24H22BrN5O/c1-15-13-30(21-8-7-16(12-26)23-18(21)4-3-10-27-23)14-22(31-15)24-28-11-9-17-19(25)5-2-6-20(17)29-24/h2-8,10,15,22H,9,11,13-14H2,1H3,(H,28,29)/t15-,22-/m1/s1
InChIKeyGGNJXHNFSLKAOP-IVZQSRNASA-N
XLogP4.53
TPSA73.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile (CID 147635335) is 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](C2=NCCc3c(Br)cccc3N2)O1.
What is the InChIKey of 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
The InChIKey is GGNJXHNFSLKAOP-IVZQSRNASA-N. The full InChI is InChI=1S/C24H22BrN5O/c1-15-13-30(21-8-7-16(12-26)23-18(21)4-3-10-27-23)14-22(31-15)24-28-11-9-17-19(25)5-2-6-20(17)29-24/h2-8,10,15,22H,9,11,13-14H2,1H3,(H,28,29)/t15-,22-/m1/s1.
What are the key properties of 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile?
5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile has a molecular weight of 476.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6R)-2-(6-bromo-4,5-dihydro-1H-1,3-benzodiazepin-2-yl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 147635335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).