N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide

C27H26FN3O2 — CID 42632720

IUPACN-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3F)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C27H26FN3O2/c1-17-4-6-19(7-5-17)20-12-21(25-15-27(33-31-25)9-3-10-27)14-22(13-20)26(32)30-18(2)23-8-11-29-16-24(23)28/h4-8,11-14,16,18H,3,9-10,15H2,1-2H3,(H,30,32)/t18-/m1/s1
InChIKeyWBXJCCQSGWIMID-GOSISDBHSA-N
MW443.52 g/mol
LogP5.73
Rot. Bonds5

About N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide

N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide (PubChem CID 42632720) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
PubChem CID42632720
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC NameN-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3F)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C27H26FN3O2/c1-17-4-6-19(7-5-17)20-12-21(25-15-27(33-31-25)9-3-10-27)14-22(13-20)26(32)30-18(2)23-8-11-29-16-24(23)28/h4-8,11-14,16,18H,3,9-10,15H2,1-2H3,(H,30,32)/t18-/m1/s1
InChIKeyWBXJCCQSGWIMID-GOSISDBHSA-N
XLogP5.73
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?
The IUPAC name of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide (CID 42632720) is N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccncc3F)cc(C3=NOC4(CCC4)C3)c2)cc1.
What is the InChIKey of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?
The InChIKey is WBXJCCQSGWIMID-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17-4-6-19(7-5-17)20-12-21(25-15-27(33-31-25)9-3-10-27)14-22(13-20)26(32)30-18(2)23-8-11-29-16-24(23)28/h4-8,11-14,16,18H,3,9-10,15H2,1-2H3,(H,30,32)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide?
N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide has a molecular weight of 443.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]-3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)benzamide is sourced from PubChem (CID 42632720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).