1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone

C23H32F2N4O — CID 139407681

IUPAC1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(C3CC[C@@H]2C1)[C@H]1[C@@H]([C@@H]4C(=O)Cn2ncnn2)C1(F)F
InChIInChI=1S/C23H32F2N4O/c1-12-3-5-14-13(9-12)4-6-16-15(14)7-8-22(2)18(16)20-21(23(20,24)25)19(22)17(30)10-29-27-11-26-28-29/h11-16,18-21H,3-10H2,1-2H3/t12-,13+,14-,15?,16?,18?,19-,20-,21+,22-/m0/s1
InChIKeyIRFCTJGFXOVKMZ-JIVJOCIXSA-N
MW418.53 g/mol
LogP4.25
Rot. Bonds3

About 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone

1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone (PubChem CID 139407681) has the molecular formula C23H32F2N4O and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
PubChem CID139407681
Molecular FormulaC23H32F2N4O
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone
SMILESC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(C3CC[C@@H]2C1)[C@H]1[C@@H]([C@@H]4C(=O)Cn2ncnn2)C1(F)F
InChIInChI=1S/C23H32F2N4O/c1-12-3-5-14-13(9-12)4-6-16-15(14)7-8-22(2)18(16)20-21(23(20,24)25)19(22)17(30)10-29-27-11-26-28-29/h11-16,18-21H,3-10H2,1-2H3/t12-,13+,14-,15?,16?,18?,19-,20-,21+,22-/m0/s1
InChIKeyIRFCTJGFXOVKMZ-JIVJOCIXSA-N
XLogP4.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone with MolForge

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Related Compounds

1-[2-[(1R,3S,5R,6S,7S,10R,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407652
1-[(3S,5R,6S,7S,10R,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(4-methyltriazol-2-yl)ethanol
CID 162620352
5-fluoro-1-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethyl]pyrazole-4-carbonitrile
CID 146960917
1-(3-hydroxy-3-methyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(tetrazol-2-yl)ethanone
CID 123750597
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088
1-[(3S,5R,8S,10R,13S,17S)-10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 139403470
2-(tetrazol-2-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065088
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
CID 167106524
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone?
The IUPAC name of 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone (CID 139407681) is 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone?
The canonical SMILES for 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone is C[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(C3CC[C@@H]2C1)[C@H]1[C@@H]([C@@H]4C(=O)Cn2ncnn2)C1(F)F.
What is the InChIKey of 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone?
The InChIKey is IRFCTJGFXOVKMZ-JIVJOCIXSA-N. The full InChI is InChI=1S/C23H32F2N4O/c1-12-3-5-14-13(9-12)4-6-16-15(14)7-8-22(2)18(16)20-21(23(20,24)25)19(22)17(30)10-29-27-11-26-28-29/h11-16,18-21H,3-10H2,1-2H3/t12-,13+,14-,15?,16?,18?,19-,20-,21+,22-/m0/s1.
What are the key properties of 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone?
1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone has a molecular weight of 418.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,5R,6S,7S,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-(tetrazol-2-yl)ethanone is sourced from PubChem (CID 139407681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).