N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

C20H24F2N2O2S — CID 138506849

IUPACN-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
SMILESCN1CC(C(=O)NC(CO)C(C)(F)F)CC2c3cccc4scc(c34)CC21
InChIInChI=1S/C20H24F2N2O2S/c1-20(21,22)17(9-25)23-19(26)11-6-14-13-4-3-5-16-18(13)12(10-27-16)7-15(14)24(2)8-11/h3-5,10-11,14-15,17,25H,6-9H2,1-2H3,(H,23,26)
InChIKeyNJUDWYFZTCNARL-UHFFFAOYSA-N
MW394.49 g/mol
LogP2.99
Rot. Bonds4

About N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide (PubChem CID 138506849) has the molecular formula C20H24F2N2O2S and a molecular weight of 394.49 g/mol. Its IUPAC name is N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
PubChem CID138506849
Molecular FormulaC20H24F2N2O2S
Molecular Weight394.49 g/mol
Exact Mass394.15
IUPAC NameN-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
SMILESCN1CC(C(=O)NC(CO)C(C)(F)F)CC2c3cccc4scc(c34)CC21
InChIInChI=1S/C20H24F2N2O2S/c1-20(21,22)17(9-25)23-19(26)11-6-14-13-4-3-5-16-18(13)12(10-27-16)7-15(14)24(2)8-11/h3-5,10-11,14-15,17,25H,6-9H2,1-2H3,(H,23,26)
InChIKeyNJUDWYFZTCNARL-UHFFFAOYSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide with MolForge

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Related Compounds

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90247734
(6aR)-N-(1-hydroxypropan-2-yl)-5,7-dimethyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 144653632
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522
5-bromo-N-(1-hydroxypropan-2-yl)-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 123571382
N-(1-hydroxybutan-2-yl)-4,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 76683662
(6aR,9R)-4-(fluoromethyl)-N-[(2S)-1-hydroxybutan-2-yl]-5,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 90251370
(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 70358545
(6aR,9R)-5-cyclopropyl-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 138518466
(6aR,9R)-4,7-dimethyl-N-(1,3-thiazol-2-yl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 56619314
N,7-dimethyl-5-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 144653655
(6aS,9S,10aR)-N-(2-hydroxycyclopentyl)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 67750439
4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid
CID 12818190

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?
The IUPAC name of N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide (CID 138506849) is N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide.
What is the SMILES notation for N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?
The canonical SMILES for N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide is CN1CC(C(=O)NC(CO)C(C)(F)F)CC2c3cccc4scc(c34)CC21.
What is the InChIKey of N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?
The InChIKey is NJUDWYFZTCNARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2S/c1-20(21,22)17(9-25)23-19(26)11-6-14-13-4-3-5-16-18(13)12(10-27-16)7-15(14)24(2)8-11/h3-5,10-11,14-15,17,25H,6-9H2,1-2H3,(H,23,26).
What are the key properties of N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide?
N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-1-hydroxybutan-2-yl)-6-methyl-11-thia-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxamide is sourced from PubChem (CID 138506849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).