8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C28H34FN5O5 — CID 67138284

IUPAC8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILES[H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C)CN2C(N)=O
InChIInChI=1S/C28H34FN5O5/c1-7-38-23-17(26(36)32-6)10-16-18(22(23)29)12-33(25(16)30)13-21(35)15-8-19(28(3,4)5)24-20(9-15)34(27(31)37)11-14(2)39-24/h8-10,14,30H,7,11-13H2,1-6H3,(H2,31,37)(H,32,36)/b30-25+
InChIKeyKFVSOBAKLYOJJR-QCWLDUFUSA-N
MW539.61 g/mol
LogP3.57
Rot. Bonds6

About 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide

8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 67138284) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID67138284
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Name8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILES[H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C)CN2C(N)=O
InChIInChI=1S/C28H34FN5O5/c1-7-38-23-17(26(36)32-6)10-16-18(22(23)29)12-33(25(16)30)13-21(35)15-8-19(28(3,4)5)24-20(9-15)34(27(31)37)11-14(2)39-24/h8-10,14,30H,7,11-13H2,1-6H3,(H2,31,37)(H,32,36)/b30-25+
InChIKeyKFVSOBAKLYOJJR-QCWLDUFUSA-N
XLogP3.57
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 67138284) is 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is [H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OC(C)CN2C(N)=O.
What is the InChIKey of 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is KFVSOBAKLYOJJR-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-7-38-23-17(26(36)32-6)10-16-18(22(23)29)12-33(25(16)30)13-21(35)15-8-19(28(3,4)5)24-20(9-15)34(27(31)37)11-14(2)39-24/h8-10,14,30H,7,11-13H2,1-6H3,(H2,31,37)(H,32,36)/b30-25+.
What are the key properties of 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-[2-[6-ethoxy-7-fluoro-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 67138284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).