2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide

C27H33FN4O4 — CID 67138512

IUPAC2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C
InChIInChI=1S/C27H33FN4O4/c1-7-35-23-17(26(34)30-5)12-16-18(22(23)28)13-32(25(16)29)14-21(33)15-10-19(27(2,3)4)24-20(11-15)31(6)8-9-36-24/h10-12,29H,7-9,13-14H2,1-6H3,(H,30,34)/b29-25+
InChIKeySWVGKEGKSFPCAL-XLVZBRSZSA-N
MW496.58 g/mol
LogP3.73
Rot. Bonds6

About 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67138512) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID67138512
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C
InChIInChI=1S/C27H33FN4O4/c1-7-35-23-17(26(34)30-5)12-16-18(22(23)28)13-32(25(16)29)14-21(33)15-10-19(27(2,3)4)24-20(11-15)31(6)8-9-36-24/h10-12,29H,7-9,13-14H2,1-6H3,(H,30,34)/b29-25+
InChIKeySWVGKEGKSFPCAL-XLVZBRSZSA-N
XLogP3.73
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
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 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67138512) is 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1\c2cc(C(=O)NC)c(OCC)c(F)c2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2C.
What is the InChIKey of 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is SWVGKEGKSFPCAL-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-7-35-23-17(26(34)30-5)12-16-18(22(23)28)13-32(25(16)29)14-21(33)15-10-19(27(2,3)4)24-20(11-15)31(6)8-9-36-24/h10-12,29H,7-9,13-14H2,1-6H3,(H,30,34)/b29-25+.
What are the key properties of 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-oxoethyl]-6-ethoxy-7-fluoro-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67138512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).