[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide

About [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide (PubChem CID 67137972) has the molecular formula C27H35BrFN3O5 and a molecular weight of 580.50 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide.

Molecular Properties

Compound Name	[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
PubChem CID	67137972
Molecular Formula	C27H35BrFN3O5
Molecular Weight	580.50 g/mol
Exact Mass	579.17
IUPAC Name	[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
SMILES	Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)N(C)C)c(C(C)(C)C)c1
InChI	InChI=1S/C27H34FN3O5.BrH/c1-8-34-21-13-17-14-31(25(29)22(17)23(28)24(21)35-9-2)15-19(32)16-10-11-20(36-26(33)30(6)7)18(12-16)27(3,4)5;/h10-13,29H,8-9,14-15H2,1-7H3;1H/b29-25-;
InChIKey	BHXGWYRHXRPFEE-PKPTZPFZSA-N
XLogP	5.58
TPSA	92.16 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide?

The IUPAC name of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide (CID 67137972) is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide.

What is the SMILES notation for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide?

The canonical SMILES for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)N(C)C)c(C(C)(C)C)c1.

What is the InChIKey of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide?

The InChIKey is BHXGWYRHXRPFEE-PKPTZPFZSA-N. The full InChI is InChI=1S/C27H34FN3O5.BrH/c1-8-34-21-13-17-14-31(25(29)22(17)23(28)24(21)35-9-2)15-19(32)16-10-11-20(36-26(33)30(6)7)18(12-16)27(3,4)5;/h10-13,29H,8-9,14-15H2,1-7H3;1H/b29-25-;.

What are the key properties of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide?

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide has a molecular weight of 580.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide is sourced from PubChem (CID 67137972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).