(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C31H29F2N3O2 — CID 135131582

IUPAC(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccc(F)cc4F)nc(-c4ccnc5ccccc45)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C31H29F2N3O2/c1-18-24-10-9-23-27(22-8-7-19(32)17-25(22)33)35-29(21-11-14-34-26-6-4-3-5-20(21)26)36-28(23)30(24,2)12-13-31(18)37-15-16-38-31/h3-8,11,14,17-18,24H,9-10,12-13,15-16H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyDCMGKVXBBGKGTE-DDTSJLOESA-N
MW513.59 g/mol
LogP6.63
Rot. Bonds2

About (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131582) has the molecular formula C31H29F2N3O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131582
Molecular FormulaC31H29F2N3O2
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccc(F)cc4F)nc(-c4ccnc5ccccc45)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C31H29F2N3O2/c1-18-24-10-9-23-27(22-8-7-19(32)17-25(22)33)35-29(21-11-14-34-26-6-4-3-5-20(21)26)36-28(23)30(24,2)12-13-31(18)37-15-16-38-31/h3-8,11,14,17-18,24H,9-10,12-13,15-16H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyDCMGKVXBBGKGTE-DDTSJLOESA-N
XLogP6.63
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131582) is (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@@H]1[C@H]2CCc3c(-c4ccc(F)cc4F)nc(-c4ccnc5ccccc45)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is DCMGKVXBBGKGTE-DDTSJLOESA-N. The full InChI is InChI=1S/C31H29F2N3O2/c1-18-24-10-9-23-27(22-8-7-19(32)17-25(22)33)35-29(21-11-14-34-26-6-4-3-5-20(21)26)36-28(23)30(24,2)12-13-31(18)37-15-16-38-31/h3-8,11,14,17-18,24H,9-10,12-13,15-16H2,1-2H3/t18-,24-,30-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 513.59 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R,10'aR)-4'-(2,4-difluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).