(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C27H20ClFN4O — CID 86721372

IUPAC(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)ccnc43)cc2COc2cc(F)ccc21
InChIInChI=1S/C27H20ClFN4O/c1-15(12-30)24-20-6-2-16(10-18(20)14-34-23-11-19(29)5-7-21(23)24)13-33-26(17-3-4-17)32-25-22(28)8-9-31-27(25)33/h2,5-11,17H,3-4,13-14H2,1H3/b24-15+
InChIKeyFRCQZWFLGOVXJV-BUVRLJJBSA-N
MW470.94 g/mol
LogP6.39
Rot. Bonds3

About (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721372) has the molecular formula C27H20ClFN4O and a molecular weight of 470.94 g/mol. Its IUPAC name is (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID86721372
Molecular FormulaC27H20ClFN4O
Molecular Weight470.94 g/mol
Exact Mass470.13
IUPAC Name(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)ccnc43)cc2COc2cc(F)ccc21
InChIInChI=1S/C27H20ClFN4O/c1-15(12-30)24-20-6-2-16(10-18(20)14-34-23-11-19(29)5-7-21(23)24)13-33-26(17-3-4-17)32-25-22(28)8-9-31-27(25)33/h2,5-11,17H,3-4,13-14H2,1H3/b24-15+
InChIKeyFRCQZWFLGOVXJV-BUVRLJJBSA-N
XLogP6.39
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.94
LogP ≤ 56.39
H-Bond Donors ≤ 50
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-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721372) is (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)ccnc43)cc2COc2cc(F)ccc21.
What is the InChIKey of (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is FRCQZWFLGOVXJV-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H20ClFN4O/c1-15(12-30)24-20-6-2-16(10-18(20)14-34-23-11-19(29)5-7-21(23)24)13-33-26(17-3-4-17)32-25-22(28)8-9-31-27(25)33/h2,5-11,17H,3-4,13-14H2,1H3/b24-15+.
What are the key properties of (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 470.94 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[8-[(7-chloro-2-cyclopropylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).