(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C21H23FN2O2 — CID 118291194

IUPAC(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cncnc3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C21H23FN2O2/c1-14-18-6-5-15-12-23-13-24-19(15)20(18,16-3-2-4-17(22)11-16)7-8-21(14)25-9-10-26-21/h2-4,11-14,18H,5-10H2,1H3/t14-,18-,20+/m0/s1
InChIKeyZVQNDBOJSRYQJP-ADLFWFRXSA-N
MW354.43 g/mol
LogP3.64
Rot. Bonds1

About (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 118291194) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID118291194
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cncnc3[C@@]2(c2cccc(F)c2)CCC12OCCO2
InChIInChI=1S/C21H23FN2O2/c1-14-18-6-5-15-12-23-13-24-19(15)20(18,16-3-2-4-17(22)11-16)7-8-21(14)25-9-10-26-21/h2-4,11-14,18H,5-10H2,1H3/t14-,18-,20+/m0/s1
InChIKeyZVQNDBOJSRYQJP-ADLFWFRXSA-N
XLogP3.64
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 118291194) is (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@H]1[C@@H]2CCc3cncnc3[C@@]2(c2cccc(F)c2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is ZVQNDBOJSRYQJP-ADLFWFRXSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-14-18-6-5-15-12-23-13-24-19(15)20(18,16-3-2-4-17(22)11-16)7-8-21(14)25-9-10-26-21/h2-4,11-14,18H,5-10H2,1H3/t14-,18-,20+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 354.43 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-10'a-(3-fluorophenyl)-7'-methylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 118291194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).