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

C27H26F2N2O2 — CID 118291664

IUPAC(6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4c(F)cccc4F)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H26F2N2O2/c1-17-20-11-10-18-16-30-25(23-21(28)8-5-9-22(23)29)31-24(18)26(20,19-6-3-2-4-7-19)12-13-27(17)32-14-15-33-27/h2-9,16-17,20H,10-15H2,1H3/t17-,20-,26+/m0/s1
InChIKeyBJUFPUDCWBMDDE-ZZTRNUCDSA-N
MW448.51 g/mol
LogP5.44
Rot. Bonds2

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

(6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 118291664) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID118291664
Molecular FormulaC27H26F2N2O2
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC Name(6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@H]1[C@@H]2CCc3cnc(-c4c(F)cccc4F)nc3[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C27H26F2N2O2/c1-17-20-11-10-18-16-30-25(23-21(28)8-5-9-22(23)29)31-24(18)26(20,19-6-3-2-4-7-19)12-13-27(17)32-14-15-33-27/h2-9,16-17,20H,10-15H2,1H3/t17-,20-,26+/m0/s1
InChIKeyBJUFPUDCWBMDDE-ZZTRNUCDSA-N
XLogP5.44
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[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)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 118291664) is (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[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)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@H]1[C@@H]2CCc3cnc(-c4c(F)cccc4F)nc3[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is BJUFPUDCWBMDDE-ZZTRNUCDSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c1-17-20-11-10-18-16-30-25(23-21(28)8-5-9-22(23)29)31-24(18)26(20,19-6-3-2-4-7-19)12-13-27(17)32-14-15-33-27/h2-9,16-17,20H,10-15H2,1H3/t17-,20-,26+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aS,7'S,10'aS)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 448.51 g/mol, XLogP of 5.44, 2 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)-2'-(2,6-difluorophenyl)-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 118291664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).