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

C23H21N5O2 — CID 155321441

IUPAC(3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2ccc3c(c2)/C(=C/c2cnc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C23H21N5O2/c1-12-18(11-26-23-20(12)24-6-7-30-23)14-4-5-19-16(8-14)17(22(29)28-19)9-15-10-25-21(27-15)13-2-3-13/h4-5,8-11,13,24H,2-3,6-7H2,1H3,(H,25,27)(H,28,29)/b17-9-
InChIKeyZSHALHQFJYQHBS-MFOYZWKCSA-N
MW399.45 g/mol
LogP3.95
Rot. Bonds3

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

(3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (PubChem CID 155321441) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
PubChem CID155321441
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name(3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one
SMILESCc1c(-c2ccc3c(c2)/C(=C/c2cnc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2
InChIInChI=1S/C23H21N5O2/c1-12-18(11-26-23-20(12)24-6-7-30-23)14-4-5-19-16(8-14)17(22(29)28-19)9-15-10-25-21(27-15)13-2-3-13/h4-5,8-11,13,24H,2-3,6-7H2,1H3,(H,25,27)(H,28,29)/b17-9-
InChIKeyZSHALHQFJYQHBS-MFOYZWKCSA-N
XLogP3.95
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one (CID 155321441) is (3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one is Cc1c(-c2ccc3c(c2)/C(=C/c2cnc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2.
What is the InChIKey of (3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
The InChIKey is ZSHALHQFJYQHBS-MFOYZWKCSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-12-18(11-26-23-20(12)24-6-7-30-23)14-4-5-19-16(8-14)17(22(29)28-19)9-15-10-25-21(27-15)13-2-3-13/h4-5,8-11,13,24H,2-3,6-7H2,1H3,(H,25,27)(H,28,29)/b17-9-.
What are the key properties of (3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-1H-indol-2-one?
(3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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 399.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2-cyclopropyl-1H-imidazol-5-yl)methylidene]-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 155321441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).