(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C28H21ClFN3O2 — CID 86721402

IUPAC(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(C(O)c3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21
InChIInChI=1S/C28H21ClFN3O2/c1-15(13-31)24-20-8-6-17(11-18(20)14-35-23-12-19(30)7-9-21(23)24)27(34)26-25(16-4-5-16)32-28-22(29)3-2-10-33(26)28/h2-3,6-12,16,27,34H,4-5,14H2,1H3/b24-15+
InChIKeyJAOVWUOKFGSBIY-BUVRLJJBSA-N
MW485.95 g/mol
LogP6.32
Rot. Bonds3

About (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721402) has the molecular formula C28H21ClFN3O2 and a molecular weight of 485.95 g/mol. Its IUPAC name is (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID86721402
Molecular FormulaC28H21ClFN3O2
Molecular Weight485.95 g/mol
Exact Mass485.13
IUPAC Name(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(C(O)c3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21
InChIInChI=1S/C28H21ClFN3O2/c1-15(13-31)24-20-8-6-17(11-18(20)14-35-23-12-19(30)7-9-21(23)24)27(34)26-25(16-4-5-16)32-28-22(29)3-2-10-33(26)28/h2-3,6-12,16,27,34H,4-5,14H2,1H3/b24-15+
InChIKeyJAOVWUOKFGSBIY-BUVRLJJBSA-N
XLogP6.32
TPSA70.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.95
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721402) is (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(C(O)c3c(C4CC4)nc4c(Cl)cccn34)cc2COc2cc(F)ccc21.
What is the InChIKey of (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is JAOVWUOKFGSBIY-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H21ClFN3O2/c1-15(13-31)24-20-8-6-17(11-18(20)14-35-23-12-19(30)7-9-21(23)24)27(34)26-25(16-4-5-16)32-28-22(29)3-2-10-33(26)28/h2-3,6-12,16,27,34H,4-5,14H2,1H3/b24-15+.
What are the key properties of (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 485.95 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-[(8-chloro-2-cyclopropylimidazo[1,2-a]pyridin-3-yl)-hydroxymethyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).