(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

C19H21N3O2 — CID 86766021

IUPAC(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C19H21N3O2/c23-16-11-18(22-14-6-3-1-2-4-7-14)24-17(16)10-13-12-21-19-15(13)8-5-9-20-19/h5,8-10,12,14H,1-4,6-7,11H2,(H,20,21)/b17-10-,22-18+
InChIKeyDNUGRQWYBDXTST-YASMYJHSSA-N
MW323.40 g/mol
LogP4.01
Rot. Bonds2

About (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one

(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (PubChem CID 86766021) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.

Molecular Properties

Compound Name(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
PubChem CID86766021
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
SMILESO=C1C/C(=N\C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12
InChIInChI=1S/C19H21N3O2/c23-16-11-18(22-14-6-3-1-2-4-7-14)24-17(16)10-13-12-21-19-15(13)8-5-9-20-19/h5,8-10,12,14H,1-4,6-7,11H2,(H,20,21)/b17-10-,22-18+
InChIKeyDNUGRQWYBDXTST-YASMYJHSSA-N
XLogP4.01
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The IUPAC name of (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one (CID 86766021) is (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one.
What is the SMILES notation for (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The canonical SMILES for (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is O=C1C/C(=N\C2CCCCCC2)O/C1=C\c1c[nH]c2ncccc12.
What is the InChIKey of (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
The InChIKey is DNUGRQWYBDXTST-YASMYJHSSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-16-11-18(22-14-6-3-1-2-4-7-14)24-17(16)10-13-12-21-19-15(13)8-5-9-20-19/h5,8-10,12,14H,1-4,6-7,11H2,(H,20,21)/b17-10-,22-18+.
What are the key properties of (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one?
(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one has a molecular weight of 323.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one is sourced from PubChem (CID 86766021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).