(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one

C21H21FN6O — CID 167264822

IUPAC(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one
SMILESCN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2cn(C)nc21
InChIInChI=1S/C21H21FN6O/c1-26-11-16-12-8-18(19(23)24-10-12)28-7-3-4-17(28)15-9-13(22)5-6-14(15)21(29)27(2)20(16)25-26/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,23,24)/t17-/m1/s1
InChIKeyDNFIJKSXWXBUMK-QGZVFWFLSA-N
MW392.44 g/mol
LogP3.13
Rot. Bonds

About (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one

(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one (PubChem CID 167264822) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one.

Molecular Properties

Compound Name(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one
PubChem CID167264822
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one
SMILESCN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2cn(C)nc21
InChIInChI=1S/C21H21FN6O/c1-26-11-16-12-8-18(19(23)24-10-12)28-7-3-4-17(28)15-9-13(22)5-6-14(15)21(29)27(2)20(16)25-26/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,23,24)/t17-/m1/s1
InChIKeyDNFIJKSXWXBUMK-QGZVFWFLSA-N
XLogP3.13
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one?
The IUPAC name of (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one (CID 167264822) is (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one.
What is the SMILES notation for (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one?
The canonical SMILES for (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one is CN1C(=O)c2ccc(F)cc2[C@H]2CCCN2c2cc(cnc2N)-c2cn(C)nc21.
What is the InChIKey of (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one?
The InChIKey is DNFIJKSXWXBUMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-26-11-16-12-8-18(19(23)24-10-12)28-7-3-4-17(28)15-9-13(22)5-6-14(15)21(29)27(2)20(16)25-26/h5-6,8-11,17H,3-4,7H2,1-2H3,(H2,23,24)/t17-/m1/s1.
What are the key properties of (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one?
(6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one has a molecular weight of 392.44 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-23-amino-9-fluoro-14,17-dimethyl-2,14,16,17,22-pentazapentacyclo[18.3.1.02,6.07,12.015,19]tetracosa-1(23),7(12),8,10,15,18,20(24),21-octaen-13-one is sourced from PubChem (CID 167264822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).