(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one

C18H18FN5O2 — CID 177380311

IUPAC(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIInChI=1S/C18H18FN5O2/c1-9-12-6-11(19)5-10-7-18(2,26-15(10)12)23-17(25)13-8-20-24-4-3-14(21-9)22-16(13)24/h3-6,8-9,12,15H,7H2,1-2H3,(H,21,22)(H,23,25)/t9-,12?,15?,18-/m1/s1
InChIKeyKZNWRBSYSUFFOG-NCKZXCJXSA-N
MW355.37 g/mol
LogP2.19
Rot. Bonds

About (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one

(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one (PubChem CID 177380311) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one.

Molecular Properties

Compound Name(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one
PubChem CID177380311
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2
InChIInChI=1S/C18H18FN5O2/c1-9-12-6-11(19)5-10-7-18(2,26-15(10)12)23-17(25)13-8-20-24-4-3-14(21-9)22-16(13)24/h3-6,8-9,12,15H,7H2,1-2H3,(H,21,22)(H,23,25)/t9-,12?,15?,18-/m1/s1
InChIKeyKZNWRBSYSUFFOG-NCKZXCJXSA-N
XLogP2.19
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one 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 (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one?
The IUPAC name of (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one (CID 177380311) is (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one.
What is the SMILES notation for (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one?
The canonical SMILES for (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2.
What is the InChIKey of (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one?
The InChIKey is KZNWRBSYSUFFOG-NCKZXCJXSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-9-12-6-11(19)5-10-7-18(2,26-15(10)12)23-17(25)13-8-20-24-4-3-14(21-9)22-16(13)24/h3-6,8-9,12,15H,7H2,1-2H3,(H,21,22)(H,23,25)/t9-,12?,15?,18-/m1/s1.
What are the key properties of (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one?
(4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one has a molecular weight of 355.37 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,12R)-9-fluoro-4,12-dimethyl-5-oxa-3,13,17,18,21-pentazapentacyclo[12.5.2.14,7.06,11.017,20]docosa-1(20),7,9,14(21),15,18-hexaen-2-one is sourced from PubChem (CID 177380311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).