(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one

C20H21FN6O — CID 162675002

IUPAC(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one
SMILESC[C@@H]1CCc2ncc(F)cc2[C@H]2CCN(C2)c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-2-3-17-15(8-14(21)9-22-17)13-4-6-26(11-13)18-5-7-27-19(25-18)16(10-23-27)20(28)24-12/h5,7-10,12-13H,2-4,6,11H2,1H3,(H,24,28)/t12-,13+/m1/s1
InChIKeyQMVJRTDVKFVROZ-OLZOCXBDSA-N
MW380.43 g/mol
LogP2.32
Rot. Bonds

About (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one

(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one (PubChem CID 162675002) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one.

Molecular Properties

Compound Name(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one
PubChem CID162675002
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one
SMILESC[C@@H]1CCc2ncc(F)cc2[C@H]2CCN(C2)c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-2-3-17-15(8-14(21)9-22-17)13-4-6-26(11-13)18-5-7-27-19(25-18)16(10-23-27)20(28)24-12/h5,7-10,12-13H,2-4,6,11H2,1H3,(H,24,28)/t12-,13+/m1/s1
InChIKeyQMVJRTDVKFVROZ-OLZOCXBDSA-N
XLogP2.32
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one?
The IUPAC name of (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one (CID 162675002) is (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one.
What is the SMILES notation for (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one?
The canonical SMILES for (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one is C[C@@H]1CCc2ncc(F)cc2[C@H]2CCN(C2)c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one?
The InChIKey is QMVJRTDVKFVROZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-2-3-17-15(8-14(21)9-22-17)13-4-6-26(11-13)18-5-7-27-19(25-18)16(10-23-27)20(28)24-12/h5,7-10,12-13H,2-4,6,11H2,1H3,(H,24,28)/t12-,13+/m1/s1.
What are the key properties of (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one?
(5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one has a molecular weight of 380.43 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,14R)-8-fluoro-14-methyl-2,10,15,19,20,23-hexazapentacyclo[15.5.2.12,5.06,11.020,24]pentacosa-1(23),6(11),7,9,17(24),18,21-heptaen-16-one is sourced from PubChem (CID 162675002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).