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

C33H32FN3O2 — CID 135131657

IUPAC(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(-c5ccccc5)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C33H32FN3O2/c1-21-26-13-12-25-29(24-10-6-7-11-27(24)34)36-31(23-14-17-35-28(20-23)22-8-4-3-5-9-22)37-30(25)32(26,2)15-16-33(21)38-18-19-39-33/h3-11,14,17,20-21,26H,12-13,15-16,18-19H2,1-2H3/t21-,26-,32-/m1/s1
InChIKeyFYGRUVZDZCWVLV-QVXFZSQDSA-N
MW521.64 g/mol
LogP7.00
Rot. Bonds3

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

(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131657) has the molecular formula C33H32FN3O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-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'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131657
Molecular FormulaC33H32FN3O2
Molecular Weight521.64 g/mol
Exact Mass521.25
IUPAC Name(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(-c5ccccc5)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C33H32FN3O2/c1-21-26-13-12-25-29(24-10-6-7-11-27(24)34)36-31(23-14-17-35-28(20-23)22-8-4-3-5-9-22)37-30(25)32(26,2)15-16-33(21)38-18-19-39-33/h3-11,14,17,20-21,26H,12-13,15-16,18-19H2,1-2H3/t21-,26-,32-/m1/s1
InChIKeyFYGRUVZDZCWVLV-QVXFZSQDSA-N
XLogP7.00
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-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'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-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'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131657) is (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-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'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-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'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[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(-c5ccccc5)c4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is FYGRUVZDZCWVLV-QVXFZSQDSA-N. The full InChI is InChI=1S/C33H32FN3O2/c1-21-26-13-12-25-29(24-10-6-7-11-27(24)34)36-31(23-14-17-35-28(20-23)22-8-4-3-5-9-22)37-30(25)32(26,2)15-16-33(21)38-18-19-39-33/h3-11,14,17,20-21,26H,12-13,15-16,18-19H2,1-2H3/t21-,26-,32-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 521.64 g/mol, XLogP of 7.00, 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)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-phenyl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).