(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione

C29H47F2N5O4 — CID 154813583

IUPAC(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
SMILESCN1CC(=O)N[C@@H]2C[C@@H](C(=O)NCC[C@H]3CN(C4CCC(F)(F)CC4)CC[C@H]3CC1=O)N(C(=O)CC(C)(C)C)C2
InChIInChI=1S/C29H47F2N5O4/c1-28(2,3)15-26(39)36-17-21-14-23(36)27(40)32-11-7-20-16-35(22-5-9-29(30,31)10-6-22)12-8-19(20)13-25(38)34(4)18-24(37)33-21/h19-23H,5-18H2,1-4H3,(H,32,40)(H,33,37)/t19-,20-,21+,23-/m0/s1
InChIKeyAYEWVZXUSWGUQS-QXUYBEEESA-N
MW567.72 g/mol
LogP2.39
Rot. Bonds2

About (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione

(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione (PubChem CID 154813583) has the molecular formula C29H47F2N5O4 and a molecular weight of 567.72 g/mol. Its IUPAC name is (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione.

Molecular Properties

Compound Name(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
PubChem CID154813583
Molecular FormulaC29H47F2N5O4
Molecular Weight567.72 g/mol
Exact Mass567.36
IUPAC Name(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione
SMILESCN1CC(=O)N[C@@H]2C[C@@H](C(=O)NCC[C@H]3CN(C4CCC(F)(F)CC4)CC[C@H]3CC1=O)N(C(=O)CC(C)(C)C)C2
InChIInChI=1S/C29H47F2N5O4/c1-28(2,3)15-26(39)36-17-21-14-23(36)27(40)32-11-7-20-16-35(22-5-9-29(30,31)10-6-22)12-8-19(20)13-25(38)34(4)18-24(37)33-21/h19-23H,5-18H2,1-4H3,(H,32,40)(H,33,37)/t19-,20-,21+,23-/m0/s1
InChIKeyAYEWVZXUSWGUQS-QXUYBEEESA-N
XLogP2.39
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The IUPAC name of (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione (CID 154813583) is (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione.
What is the SMILES notation for (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The canonical SMILES for (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione is CN1CC(=O)N[C@@H]2C[C@@H](C(=O)NCC[C@H]3CN(C4CCC(F)(F)CC4)CC[C@H]3CC1=O)N(C(=O)CC(C)(C)C)C2.
What is the InChIKey of (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
The InChIKey is AYEWVZXUSWGUQS-QXUYBEEESA-N. The full InChI is InChI=1S/C29H47F2N5O4/c1-28(2,3)15-26(39)36-17-21-14-23(36)27(40)32-11-7-20-16-35(22-5-9-29(30,31)10-6-22)12-8-19(20)13-25(38)34(4)18-24(37)33-21/h19-23H,5-18H2,1-4H3,(H,32,40)(H,33,37)/t19-,20-,21+,23-/m0/s1.
What are the key properties of (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione?
(1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione has a molecular weight of 567.72 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,11S,18R)-8-(4,4-difluorocyclohexyl)-20-(3,3-dimethylbutanoyl)-14-methyl-3,8,14,17,20-pentazatricyclo[16.2.1.06,11]henicosane-2,13,16-trione is sourced from PubChem (CID 154813583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).