2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

C27H34FN3O4 — CID 90893134

IUPAC2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc4c(c(C(C)(C)C)c3)OCCN4C)c(N)c2c(F)c1OCC
InChIInChI=1S/C27H34FN3O4/c1-7-33-21-13-17-14-31(26(29)22(17)23(28)25(21)34-8-2)15-20(32)16-11-18(27(3,4)5)24-19(12-16)30(6)9-10-35-24/h11-14H,7-10,15,29H2,1-6H3
InChIKeyNLQGPUNPKGCBQV-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.17
Rot. Bonds7

About 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (PubChem CID 90893134) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
PubChem CID90893134
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCCOc1cc2cn(CC(=O)c3cc4c(c(C(C)(C)C)c3)OCCN4C)c(N)c2c(F)c1OCC
InChIInChI=1S/C27H34FN3O4/c1-7-33-21-13-17-14-31(26(29)22(17)23(28)25(21)34-8-2)15-20(32)16-11-18(27(3,4)5)24-19(12-16)30(6)9-10-35-24/h11-14H,7-10,15,29H2,1-6H3
InChIKeyNLQGPUNPKGCBQV-UHFFFAOYSA-N
XLogP5.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (CID 90893134) is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is CCOc1cc2cn(CC(=O)c3cc4c(c(C(C)(C)C)c3)OCCN4C)c(N)c2c(F)c1OCC.
What is the InChIKey of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is NLQGPUNPKGCBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-7-33-21-13-17-14-31(26(29)22(17)23(28)25(21)34-8-2)15-20(32)16-11-18(27(3,4)5)24-19(12-16)30(6)9-10-35-24/h11-14H,7-10,15,29H2,1-6H3.
What are the key properties of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 483.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 90893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).