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

C28H30FN3O2 — CID 135131605

IUPAC(6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C28H30FN3O2/c1-17-16-20(10-13-30-17)26-31-24(19-4-6-21(29)7-5-19)22-8-9-23-18(2)28(33-14-15-34-28)12-11-27(23,3)25(22)32-26/h4-7,10,13,16,18,23H,8-9,11-12,14-15H2,1-3H3/t18-,23-,27-/m1/s1
InChIKeyRZLUUKRWRSMVOW-KLNWILNISA-N
MW459.57 g/mol
LogP5.65
Rot. Bonds2

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

(6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131605) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[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'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131605
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name(6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESCc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C28H30FN3O2/c1-17-16-20(10-13-30-17)26-31-24(19-4-6-21(29)7-5-19)22-8-9-23-18(2)28(33-14-15-34-28)12-11-27(23,3)25(22)32-26/h4-7,10,13,16,18,23H,8-9,11-12,14-15H2,1-3H3/t18-,23-,27-/m1/s1
InChIKeyRZLUUKRWRSMVOW-KLNWILNISA-N
XLogP5.65
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[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)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[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'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131605) is (6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[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'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[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'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of (6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is RZLUUKRWRSMVOW-KLNWILNISA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-17-16-20(10-13-30-17)26-31-24(19-4-6-21(29)7-5-19)22-8-9-23-18(2)28(33-14-15-34-28)12-11-27(23,3)25(22)32-26/h4-7,10,13,16,18,23H,8-9,11-12,14-15H2,1-3H3/t18-,23-,27-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-4'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 459.57 g/mol, XLogP of 5.65, 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'-(4-fluorophenyl)-7',10'a-dimethyl-2'-(2-methyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).