(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]

C20H21FN6O — CID 159624684

IUPAC(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
SMILESC=C1N[C@H](C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2
InChIInChI=1S/C20H21FN6O/c1-12-11-28-19-16(8-14(21)9-22-19)20(5-6-20)26(3)17-4-7-27-18(25-17)15(10-23-27)13(2)24-12/h4,7-10,12,24H,2,5-6,11H2,1,3H3/t12-/m1/s1
InChIKeyDHXJNPBRMSZOFE-GFCCVEGCSA-N
MW380.43 g/mol
LogP2.73
Rot. Bonds

About (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]

(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] (PubChem CID 159624684) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane].

Molecular Properties

Compound Name(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
PubChem CID159624684
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]
SMILESC=C1N[C@H](C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2
InChIInChI=1S/C20H21FN6O/c1-12-11-28-19-16(8-14(21)9-22-19)20(5-6-20)26(3)17-4-7-27-18(25-17)15(10-23-27)13(2)24-12/h4,7-10,12,24H,2,5-6,11H2,1,3H3/t12-/m1/s1
InChIKeyDHXJNPBRMSZOFE-GFCCVEGCSA-N
XLogP2.73
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]?
The IUPAC name of (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] (CID 159624684) is (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane].
What is the SMILES notation for (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]?
The canonical SMILES for (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] is C=C1N[C@H](C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.
What is the InChIKey of (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]?
The InChIKey is DHXJNPBRMSZOFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-11-28-19-16(8-14(21)9-22-19)20(5-6-20)26(3)17-4-7-27-18(25-17)15(10-23-27)13(2)24-12/h4,7-10,12,24H,2,5-6,11H2,1,3H3/t12-/m1/s1.
What are the key properties of (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane]?
(12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] has a molecular weight of 380.43 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-6-fluoro-2,12-dimethyl-14-methylidenespiro[10-oxa-2,8,13,17,18,21-hexazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene-3,1'-cyclopropane] is sourced from PubChem (CID 159624684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).