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

C29H33FN4O2 — CID 135131436

IUPAC2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CCN)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C29H33FN4O2/c1-18-23-8-7-22-25(21-5-3-4-6-24(21)30)33-27(19-10-14-32-20(17-19)9-13-31)34-26(22)28(23,2)11-12-29(18)35-15-16-36-29/h3-6,10,14,17-18,23H,7-9,11-13,15-16,31H2,1-2H3/t18-,23-,28-/m1/s1
InChIKeyUDKYGIZHBBPUMH-GSDGAUQMSA-N
MW488.61 g/mol
LogP4.84
Rot. Bonds4

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

2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine (PubChem CID 135131436) has the molecular formula C29H33FN4O2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine
PubChem CID135131436
Molecular FormulaC29H33FN4O2
Molecular Weight488.61 g/mol
Exact Mass488.26
IUPAC Name2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CCN)c4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C29H33FN4O2/c1-18-23-8-7-22-25(21-5-3-4-6-24(21)30)33-27(19-10-14-32-20(17-19)9-13-31)34-26(22)28(23,2)11-12-29(18)35-15-16-36-29/h3-6,10,14,17-18,23H,7-9,11-13,15-16,31H2,1-2H3/t18-,23-,28-/m1/s1
InChIKeyUDKYGIZHBBPUMH-GSDGAUQMSA-N
XLogP4.84
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine?
The IUPAC name of 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine (CID 135131436) is 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine.
What is the SMILES notation for 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine?
The canonical SMILES for 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine is C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CCN)c4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine?
The InChIKey is UDKYGIZHBBPUMH-GSDGAUQMSA-N. The full InChI is InChI=1S/C29H33FN4O2/c1-18-23-8-7-22-25(21-5-3-4-6-24(21)30)33-27(19-10-14-32-20(17-19)9-13-31)34-26(22)28(23,2)11-12-29(18)35-15-16-36-29/h3-6,10,14,17-18,23H,7-9,11-13,15-16,31H2,1-2H3/t18-,23-,28-/m1/s1.
What are the key properties of 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine?
2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine has a molecular weight of 488.61 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 135131436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).