(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C26H26FN3O2 — CID 118291428

IUPAC(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4cccnc4)nc3[C@@]2(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C26H26FN3O2/c1-17-22-9-4-18-16-29-24(19-3-2-12-28-15-19)30-23(18)25(22,20-5-7-21(27)8-6-20)10-11-26(17)31-13-14-32-26/h2-3,5-8,12,15-17,22H,4,9-11,13-14H2,1H3/t17-,22-,25+/m0/s1
InChIKeyKFXGCRXWSPCMCL-QOKIKDITSA-N
MW431.51 g/mol
LogP4.70
Rot. Bonds2

About (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 118291428) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[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-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID118291428
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4cccnc4)nc3[C@@]2(c2ccc(F)cc2)CCC12OCCO2
InChIInChI=1S/C26H26FN3O2/c1-17-22-9-4-18-16-29-24(19-3-2-12-28-15-19)30-23(18)25(22,20-5-7-21(27)8-6-20)10-11-26(17)31-13-14-32-26/h2-3,5-8,12,15-17,22H,4,9-11,13-14H2,1H3/t17-,22-,25+/m0/s1
InChIKeyKFXGCRXWSPCMCL-QOKIKDITSA-N
XLogP4.70
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[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-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[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-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 118291428) is (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[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-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[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-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@H]1[C@@H]2CCc3cnc(-c4cccnc4)nc3[C@@]2(c2ccc(F)cc2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is KFXGCRXWSPCMCL-QOKIKDITSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-22-9-4-18-16-29-24(19-3-2-12-28-15-19)30-23(18)25(22,20-5-7-21(27)8-6-20)10-11-26(17)31-13-14-32-26/h2-3,5-8,12,15-17,22H,4,9-11,13-14H2,1H3/t17-,22-,25+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 431.51 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 118291428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).