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

C26H21FN4O2 — CID 155321308

IUPAC(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2cc(F)c3c(c2C)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C26H21FN4O2/c1-13-17(19-12-29-26-23(14(19)2)28-7-8-33-26)11-20(27)24-22(13)18(25(32)31-24)10-16-9-15-5-3-4-6-21(15)30-16/h3-6,9-12,28,30H,7-8H2,1-2H3,(H,31,32)/b18-10-
InChIKeyFUTMAXHJQWOCMP-ZDLGFXPLSA-N
MW440.48 g/mol
LogP5.28
Rot. Bonds2

About (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-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)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (PubChem CID 155321308) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-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)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
PubChem CID155321308
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC Name(3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2cc(F)c3c(c2C)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C26H21FN4O2/c1-13-17(19-12-29-26-23(14(19)2)28-7-8-33-26)11-20(27)24-22(13)18(25(32)31-24)10-16-9-15-5-3-4-6-21(15)30-16/h3-6,9-12,28,30H,7-8H2,1-2H3,(H,31,32)/b18-10-
InChIKeyFUTMAXHJQWOCMP-ZDLGFXPLSA-N
XLogP5.28
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.28
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)-4-methyl-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)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (CID 155321308) is (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-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)-4-methyl-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)-4-methyl-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(c2C)/C(=C/c2cc4ccccc4[nH]2)C(=O)N3)cnc2c1NCCO2.
What is the InChIKey of (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
The InChIKey is FUTMAXHJQWOCMP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-13-17(19-12-29-26-23(14(19)2)28-7-8-33-26)11-20(27)24-22(13)18(25(32)31-24)10-16-9-15-5-3-4-6-21(15)30-16/h3-6,9-12,28,30H,7-8H2,1-2H3,(H,31,32)/b18-10-.
What are the key properties of (3Z)-7-fluoro-3-(1H-indol-2-ylmethylidene)-4-methyl-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)-4-methyl-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 440.48 g/mol, XLogP of 5.28, 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)-4-methyl-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 155321308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).