2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

About 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67139517) has the molecular formula C29H37BrN6O3 and a molecular weight of 597.56 g/mol. Its IUPAC name is 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID	67139517
Molecular Formula	C29H37BrN6O3
Molecular Weight	597.56 g/mol
Exact Mass	596.21
IUPAC Name	2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILES	Br.[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC#N
InChI	InChI=1S/C29H36N6O3.BrH/c1-29(2,3)22-12-18(13-24-26(22)38-11-10-34(24)9-7-8-30)25(36)17-35-16-19-14-23(33(5)6)21(28(37)32-4)15-20(19)27(35)31;/h12-15,31H,7,9-11,16-17H2,1-6H3,(H,32,37);1H/b31-27+;
InChIKey	PPPRKQXZHRSMNM-OVXWMHFQSA-N
XLogP	4.12
TPSA	112.76 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67139517) is 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC#N.

What is the InChIKey of 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is PPPRKQXZHRSMNM-OVXWMHFQSA-N. The full InChI is InChI=1S/C29H36N6O3.BrH/c1-29(2,3)22-12-18(13-24-26(22)38-11-10-34(24)9-7-8-30)25(36)17-35-16-19-14-23(33(5)6)21(28(37)32-4)15-20(19)27(35)31;/h12-15,31H,7,9-11,16-17H2,1-6H3,(H,32,37);1H/b31-27+;.

What are the key properties of 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 597.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[8-tert-butyl-4-(2-cyanoethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-(dimethylamino)-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).