(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C24H32FN3O2 — CID 154975879

IUPAC(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nccn1CCN1CCC2(CC1)CO[C@H]1c3cc(F)ccc3OC(C)(C)[C@@H]1C2
InChIInChI=1S/C24H32FN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3/t20-,22+/m1/s1
InChIKeyMPWDKYRKRXRSKX-IRLDBZIGSA-N
MW413.54 g/mol
LogP4.36
Rot. Bonds3

About (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 154975879) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID154975879
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nccn1CCN1CCC2(CC1)CO[C@H]1c3cc(F)ccc3OC(C)(C)[C@@H]1C2
InChIInChI=1S/C24H32FN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3/t20-,22+/m1/s1
InChIKeyMPWDKYRKRXRSKX-IRLDBZIGSA-N
XLogP4.36
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 154975879) is (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cc1nccn1CCN1CCC2(CC1)CO[C@H]1c3cc(F)ccc3OC(C)(C)[C@@H]1C2.
What is the InChIKey of (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is MPWDKYRKRXRSKX-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H32FN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 413.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-fluoro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 154975879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).