(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one

C21H22FN7O — CID 162710978

IUPAC(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one
SMILESCN1Cc2nn(C)cc2-c2cc(c(N)nn2)N2CCC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C21H22FN7O/c1-27-11-17-15(10-28(2)26-17)16-9-19(20(23)25-24-16)29-7-3-4-18(29)14-8-12(22)5-6-13(14)21(27)30/h5-6,8-10,18H,3-4,7,11H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyBVRDMHXPDKTXAH-GOSISDBHSA-N
MW407.45 g/mol
LogP2.53
Rot. Bonds

About (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one

(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one (PubChem CID 162710978) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one.

Molecular Properties

Compound Name(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one
PubChem CID162710978
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one
SMILESCN1Cc2nn(C)cc2-c2cc(c(N)nn2)N2CCC[C@@H]2c2cc(F)ccc2C1=O
InChIInChI=1S/C21H22FN7O/c1-27-11-17-15(10-28(2)26-17)16-9-19(20(23)25-24-16)29-7-3-4-18(29)14-8-12(22)5-6-13(14)21(27)30/h5-6,8-10,18H,3-4,7,11H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyBVRDMHXPDKTXAH-GOSISDBHSA-N
XLogP2.53
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one?
The IUPAC name of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one (CID 162710978) is (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one.
What is the SMILES notation for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one?
The canonical SMILES for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one is CN1Cc2nn(C)cc2-c2cc(c(N)nn2)N2CCC[C@@H]2c2cc(F)ccc2C1=O.
What is the InChIKey of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one?
The InChIKey is BVRDMHXPDKTXAH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-27-11-17-15(10-28(2)26-17)16-9-19(20(23)25-24-16)29-7-3-4-18(29)14-8-12(22)5-6-13(14)21(27)30/h5-6,8-10,18H,3-4,7,11H2,1-2H3,(H2,23,25)/t18-/m1/s1.
What are the key properties of (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one?
(6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one has a molecular weight of 407.45 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-24-amino-9-fluoro-14,18-dimethyl-2,14,17,18,22,23-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-13-one is sourced from PubChem (CID 162710978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).