(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one

C25H19FN4O2 — CID 155321639

IUPAC(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2cc(F)c3c(c2)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C25H19FN4O2/c1-13-19(12-28-25-22(13)27-6-7-32-25)15-9-17-18(24(31)30-23(17)20(26)10-15)11-16-8-14-4-2-3-5-21(14)29-16/h2-5,8-12,27,29H,6-7H2,1H3,(H,30,31)/b18-11-
InChIKeyBTRTUZVBOHZMIP-WQRHYEAKSA-N
MW426.45 g/mol
LogP4.97
Rot. Bonds2

About (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one

(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (PubChem CID 155321639) has the molecular formula C25H19FN4O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
PubChem CID155321639
Molecular FormulaC25H19FN4O2
Molecular Weight426.45 g/mol
Exact Mass426.15
IUPAC Name(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2cc(F)c3c(c2)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C25H19FN4O2/c1-13-19(12-28-25-22(13)27-6-7-32-25)15-9-17-18(24(31)30-23(17)20(26)10-15)11-16-8-14-4-2-3-5-21(14)29-16/h2-5,8-12,27,29H,6-7H2,1H3,(H,30,31)/b18-11-
InChIKeyBTRTUZVBOHZMIP-WQRHYEAKSA-N
XLogP4.97
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
The IUPAC name of (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (CID 155321639) is (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one.
What is the SMILES notation for (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
The canonical SMILES for (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one is Cc1c(-c2cc(F)c3c(c2)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2.
What is the InChIKey of (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
The InChIKey is BTRTUZVBOHZMIP-WQRHYEAKSA-N. The full InChI is InChI=1S/C25H19FN4O2/c1-13-19(12-28-25-22(13)27-6-7-32-25)15-9-17-18(24(31)30-23(17)20(26)10-15)11-16-8-14-4-2-3-5-21(14)29-16/h2-5,8-12,27,29H,6-7H2,1H3,(H,30,31)/b18-11-.
What are the key properties of (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one has a molecular weight of 426.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one is sourced from PubChem (CID 155321639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).