2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile

C29H27F2N3O3 — CID 135339414

IUPAC2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC4(CNCCO4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F2N3O3/c1-36-10-8-19-2-6-24(27(31)12-19)23-7-5-21(13-25(23)20-3-4-22(15-32)26(30)14-20)28(35)34-17-29(18-34)16-33-9-11-37-29/h2-7,12-14,33H,8-11,16-18H2,1H3
InChIKeyKYOIROGGWIYUOX-UHFFFAOYSA-N
MW503.55 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile

2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile (PubChem CID 135339414) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile
PubChem CID135339414
Molecular FormulaC29H27F2N3O3
Molecular Weight503.55 g/mol
Exact Mass503.20
IUPAC Name2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CC4(CNCCO4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C29H27F2N3O3/c1-36-10-8-19-2-6-24(27(31)12-19)23-7-5-21(13-25(23)20-3-4-22(15-32)26(30)14-20)28(35)34-17-29(18-34)16-33-9-11-37-29/h2-7,12-14,33H,8-11,16-18H2,1H3
InChIKeyKYOIROGGWIYUOX-UHFFFAOYSA-N
XLogP4.17
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 82
CID 135339357
US10723742, Example 83
CID 135339362
US10723742, Example 165
CID 135339372
US10723742, Example 127
CID 135339393
US10723742, Example 85
CID 135339404
US10723742, Example 84
CID 135339442
US10723742, Example 27
CID 135339475
US10723742, Example 74
CID 135339477
US10723742, Example 113
CID 135339488
US10723742, Example 25
CID 135339502

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile (CID 135339414) is 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile is COCCc1ccc(-c2ccc(C(=O)N3CC4(CNCCO4)C3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile?
The InChIKey is KYOIROGGWIYUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-36-10-8-19-2-6-24(27(31)12-19)23-7-5-21(13-25(23)20-3-4-22(15-32)26(30)14-20)28(35)34-17-29(18-34)16-33-9-11-37-29/h2-7,12-14,33H,8-11,16-18H2,1H3.
What are the key properties of 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile?
2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile has a molecular weight of 503.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[2-fluoro-4-(2-methoxyethyl)phenyl]-5-(5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 135339414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).