(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C30H32FN3O2 — CID 135131115

IUPAC(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C30H32FN3O2/c1-18-23-10-9-22-26(21-5-3-4-6-24(21)31)33-28(20-11-14-32-25(17-20)19-7-8-19)34-27(22)29(23,2)12-13-30(18)35-15-16-36-30/h3-6,11,14,17-19,23H,7-10,12-13,15-16H2,1-2H3/t18-,23-,29-/m1/s1
InChIKeyPYTIECHHIKRYOB-WPGLZZBSSA-N
MW485.60 g/mol
LogP6.22
Rot. Bonds3

About (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131115) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131115
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C30H32FN3O2/c1-18-23-10-9-22-26(21-5-3-4-6-24(21)31)33-28(20-11-14-32-25(17-20)19-7-8-19)34-27(22)29(23,2)12-13-30(18)35-15-16-36-30/h3-6,11,14,17-19,23H,7-10,12-13,15-16H2,1-2H3/t18-,23-,29-/m1/s1
InChIKeyPYTIECHHIKRYOB-WPGLZZBSSA-N
XLogP6.22
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[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'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131115) is (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[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)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(C5CC5)c4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is PYTIECHHIKRYOB-WPGLZZBSSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-18-23-10-9-22-26(21-5-3-4-6-24(21)31)33-28(20-11-14-32-25(17-20)19-7-8-19)34-27(22)29(23,2)12-13-30(18)35-15-16-36-30/h3-6,11,14,17-19,23H,7-10,12-13,15-16H2,1-2H3/t18-,23-,29-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 485.60 g/mol, XLogP of 6.22, 3 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)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).