(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile

C28H22FN5O — CID 102107935

IUPAC(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=NC(N)=C(C#N)[C@H]3c4ccccc4[C@@H]2[C@@]13C#N
InChIInChI=1S/C28H22FN5O/c1-27(2)11-20-22(21(35)12-27)24-18-6-4-3-5-17(18)23-19(13-30)25(32)33-26(28(23,24)14-31)34(20)16-9-7-15(29)8-10-16/h3-10,23-24H,11-12,32H2,1-2H3/t23-,24+,28+/m1/s1
InChIKeyLUBBAMGGPXBKKX-NYULUDCUSA-N
MW463.52 g/mol
LogP4.79
Rot. Bonds1

About (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile

(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile (PubChem CID 102107935) has the molecular formula C28H22FN5O and a molecular weight of 463.52 g/mol. Its IUPAC name is (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile.

Molecular Properties

Compound Name(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile
PubChem CID102107935
Molecular FormulaC28H22FN5O
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=NC(N)=C(C#N)[C@H]3c4ccccc4[C@@H]2[C@@]13C#N
InChIInChI=1S/C28H22FN5O/c1-27(2)11-20-22(21(35)12-27)24-18-6-4-3-5-17(18)23-19(13-30)25(32)33-26(28(23,24)14-31)34(20)16-9-7-15(29)8-10-16/h3-10,23-24H,11-12,32H2,1-2H3/t23-,24+,28+/m1/s1
InChIKeyLUBBAMGGPXBKKX-NYULUDCUSA-N
XLogP4.79
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile?
The IUPAC name of (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile (CID 102107935) is (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile.
What is the SMILES notation for (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile?
The canonical SMILES for (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C1=NC(N)=C(C#N)[C@H]3c4ccccc4[C@@H]2[C@@]13C#N.
What is the InChIKey of (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile?
The InChIKey is LUBBAMGGPXBKKX-NYULUDCUSA-N. The full InChI is InChI=1S/C28H22FN5O/c1-27(2)11-20-22(21(35)12-27)24-18-6-4-3-5-17(18)23-19(13-30)25(32)33-26(28(23,24)14-31)34(20)16-9-7-15(29)8-10-16/h3-10,23-24H,11-12,32H2,1-2H3/t23-,24+,28+/m1/s1.
What are the key properties of (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile?
(1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile has a molecular weight of 463.52 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,20S)-10-amino-13-(4-fluorophenyl)-16,16-dimethyl-18-oxo-11,13-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,9,11,14(19)-hexaene-9,20-dicarbonitrile is sourced from PubChem (CID 102107935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).