(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide

C24H24F2N4O4 — CID 25143106

IUPAC(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c5c(ccc4c3C2)OC(F)(F)O5)CC1
InChIInChI=1S/C24H24F2N4O4/c25-24(26)33-18-6-5-13-16-11-30(10-7-17(16)28-19(13)20(18)34-24)22(32)15-4-2-1-3-14(15)21(31)29-23(12-27)8-9-23/h5-6,14-15,28H,1-4,7-11H2,(H,29,31)/t14-,15-/m1/s1
InChIKeyFQEMSYXTXARKNW-HUUCEWRRSA-N
MW470.48 g/mol
LogP3.35
Rot. Bonds3

About (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide

(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide (PubChem CID 25143106) has the molecular formula C24H24F2N4O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide
PubChem CID25143106
Molecular FormulaC24H24F2N4O4
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Name(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c5c(ccc4c3C2)OC(F)(F)O5)CC1
InChIInChI=1S/C24H24F2N4O4/c25-24(26)33-18-6-5-13-16-11-30(10-7-17(16)28-19(13)20(18)34-24)22(32)15-4-2-1-3-14(15)21(31)29-23(12-27)8-9-23/h5-6,14-15,28H,1-4,7-11H2,(H,29,31)/t14-,15-/m1/s1
InChIKeyFQEMSYXTXARKNW-HUUCEWRRSA-N
XLogP3.35
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide (CID 25143106) is (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide is N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c5c(ccc4c3C2)OC(F)(F)O5)CC1.
What is the InChIKey of (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is FQEMSYXTXARKNW-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H24F2N4O4/c25-24(26)33-18-6-5-13-16-11-30(10-7-17(16)28-19(13)20(18)34-24)22(32)15-4-2-1-3-14(15)21(31)29-23(12-27)8-9-23/h5-6,14-15,28H,1-4,7-11H2,(H,29,31)/t14-,15-/m1/s1.
What are the key properties of (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide?
(1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N-(1-cyanocyclopropyl)-2-(4,4-difluoro-3,5-dioxa-12,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15)-tetraene-12-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25143106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).