2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile

C26H29FN4O2 — CID 58187438

IUPAC2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
SMILES[H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C26H29FN4O2/c1-15-10-18-13-31(25(29)22(18)23(27)16(15)2)14-21(32)17-11-19(26(3,4)5)24-20(12-17)30(7-6-28)8-9-33-24/h10-12,29H,7-9,13-14H2,1-5H3/b29-25-
InChIKeyCFFFNIZKXJYJHX-GNVQSUKOSA-N
MW448.54 g/mol
LogP4.49
Rot. Bonds4

About 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile

2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 58187438) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID58187438
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile
SMILES[H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N
InChIInChI=1S/C26H29FN4O2/c1-15-10-18-13-31(25(29)22(18)23(27)16(15)2)14-21(32)17-11-19(26(3,4)5)24-20(12-17)30(7-6-28)8-9-33-24/h10-12,29H,7-9,13-14H2,1-5H3/b29-25-
InChIKeyCFFFNIZKXJYJHX-GNVQSUKOSA-N
XLogP4.49
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile (CID 58187438) is 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile is [H]/N=C1/c2c(cc(C)c(C)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CC#N.
What is the InChIKey of 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is CFFFNIZKXJYJHX-GNVQSUKOSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-15-10-18-13-31(25(29)22(18)23(27)16(15)2)14-21(32)17-11-19(26(3,4)5)24-20(12-17)30(7-6-28)8-9-33-24/h10-12,29H,7-9,13-14H2,1-5H3/b29-25-.
What are the key properties of 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile?
2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 448.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-tert-butyl-6-[2-(4-fluoro-3-imino-5,6-dimethyl-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 58187438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).