2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

About 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide

2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (PubChem CID 67139646) has the molecular formula C28H37BrN4O6S and a molecular weight of 637.60 g/mol. Its IUPAC name is 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
PubChem CID	67139646
Molecular Formula	C28H37BrN4O6S
Molecular Weight	637.60 g/mol
Exact Mass	636.16
IUPAC Name	2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide
SMILES	Br.[H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2S(C)(=O)=O
InChI	InChI=1S/C28H36N4O6S.BrH/c1-7-37-24-13-19-15-31(27(29)20(19)10-18(24)14-25(34)30-5)16-23(33)17-11-21(28(2,3)4)26-22(12-17)32(8-9-38-26)39(6,35)36;/h10-13,29H,7-9,14-16H2,1-6H3,(H,30,34);1H/b29-27+;
InChIKey	QASONWWQRPFZFY-HEKQOYCRSA-N
XLogP	3.43
TPSA	129.10 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	3.43
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-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The IUPAC name of 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide (CID 67139646) is 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide.

What is the SMILES notation for 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The canonical SMILES for 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is Br.[H]/N=C1\c2cc(CC(=O)NC)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2S(C)(=O)=O.

What is the InChIKey of 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

The InChIKey is QASONWWQRPFZFY-HEKQOYCRSA-N. The full InChI is InChI=1S/C28H36N4O6S.BrH/c1-7-37-24-13-19-15-31(27(29)20(19)10-18(24)14-25(34)30-5)16-23(33)17-11-21(28(2,3)4)26-22(12-17)32(8-9-38-26)39(6,35)36;/h10-13,29H,7-9,14-16H2,1-6H3,(H,30,34);1H/b29-27+;.

What are the key properties of 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide?

2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide has a molecular weight of 637.60 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(8-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide;hydrobromide is sourced from PubChem (CID 67139646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).