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

C31H35FN4O3 — CID 146539779

About (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 146539779) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
• PubChem CID: 146539779
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
• SMILES: C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(N5CCOCC5)c4)nc3[C@]2(C)CCC12OCCO2
• InChI: InChI=1S/C31H35FN4O3/c1-20-24-8-7-23-27(22-5-3-4-6-25(22)32)34-29(21-9-12-33-26(19-21)36-13-15-37-16-14-36)35-28(23)30(24,2)10-11-31(20)38-17-18-39-31/h3-6,9,12,19-20,24H,7-8,10-11,13-18H2,1-2H3/t20-,24-,30-/m1/s1
• InChIKey: KRDQQQRZLQPIGP-YMLOERMTSA-N
• XLogP: 5.17
• TPSA: 69.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 146539779) is (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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(N5CCOCC5)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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?

The InChIKey is KRDQQQRZLQPIGP-YMLOERMTSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-20-24-8-7-23-27(22-5-3-4-6-25(22)32)34-29(21-9-12-33-26(19-21)36-13-15-37-16-14-36)35-28(23)30(24,2)10-11-31(20)38-17-18-39-31/h3-6,9,12,19-20,24H,7-8,10-11,13-18H2,1-2H3/t20-,24-,30-/m1/s1.

What are the key properties of (6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 530.64 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 146539779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).