3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide

C24H18FN3O3 — CID 130362800

IUPAC3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)cccc21
InChIInChI=1S/C24H18FN3O3/c1-2-19(29)28-10-11-31-23-14(7-5-9-18(23)28)20-16(25)12-15(24(26)30)22-21(20)13-6-3-4-8-17(13)27-22/h2-9,12,27H,1,10-11H2,(H2,26,30)
InChIKeyQSWOYYYZRAWWCV-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.14
Rot. Bonds3

About 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide

3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide (PubChem CID 130362800) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide
PubChem CID130362800
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)cccc21
InChIInChI=1S/C24H18FN3O3/c1-2-19(29)28-10-11-31-23-14(7-5-9-18(23)28)20-16(25)12-15(24(26)30)22-21(20)13-6-3-4-8-17(13)27-22/h2-9,12,27H,1,10-11H2,(H2,26,30)
InChIKeyQSWOYYYZRAWWCV-UHFFFAOYSA-N
XLogP4.14
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide (CID 130362800) is 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide is C=CC(=O)N1CCOc2c(-c3c(F)cc(C(N)=O)c4[nH]c5ccccc5c34)cccc21.
What is the InChIKey of 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide?
The InChIKey is QSWOYYYZRAWWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c1-2-19(29)28-10-11-31-23-14(7-5-9-18(23)28)20-16(25)12-15(24(26)30)22-21(20)13-6-3-4-8-17(13)27-22/h2-9,12,27H,1,10-11H2,(H2,26,30).
What are the key properties of 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide?
3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-8-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).