methyl (E)-3-[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]prop-2-enoate

C31H32FN3O4 — CID 135131333

IUPACmethyl (E)-3-[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]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H32FN3O4/c1-19-24-10-9-23-27(22-6-4-5-7-25(22)32)34-29(20-12-15-33-21(18-20)8-11-26(36)37-3)35-28(23)30(24,2)13-14-31(19)38-16-17-39-31/h4-8,11-12,15,18-19,24H,9-10,13-14,16-17H2,1-3H3/b11-8+/t19-,24-,30-/m1/s1
InChIKeyHMTQYCRFROXPKR-PVUBJGCUSA-N
MW529.61 g/mol
LogP5.52
Rot. Bonds4

About methyl (E)-3-[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]prop-2-enoate

methyl (E)-3-[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]prop-2-enoate (PubChem CID 135131333) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is methyl (E)-3-[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]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[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]prop-2-enoate
PubChem CID135131333
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC Namemethyl (E)-3-[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]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1
InChIInChI=1S/C31H32FN3O4/c1-19-24-10-9-23-27(22-6-4-5-7-25(22)32)34-29(20-12-15-33-21(18-20)8-11-26(36)37-3)35-28(23)30(24,2)13-14-31(19)38-16-17-39-31/h4-8,11-12,15,18-19,24H,9-10,13-14,16-17H2,1-3H3/b11-8+/t19-,24-,30-/m1/s1
InChIKeyHMTQYCRFROXPKR-PVUBJGCUSA-N
XLogP5.52
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[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]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[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]prop-2-enoate?
The IUPAC name of methyl (E)-3-[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]prop-2-enoate (CID 135131333) is methyl (E)-3-[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]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[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]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[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]prop-2-enoate is COC(=O)/C=C/c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC4(OCCO4)[C@H](C)[C@H]2CC3)ccn1.
What is the InChIKey of methyl (E)-3-[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]prop-2-enoate?
The InChIKey is HMTQYCRFROXPKR-PVUBJGCUSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-19-24-10-9-23-27(22-6-4-5-7-25(22)32)34-29(20-12-15-33-21(18-20)8-11-26(36)37-3)35-28(23)30(24,2)13-14-31(19)38-16-17-39-31/h4-8,11-12,15,18-19,24H,9-10,13-14,16-17H2,1-3H3/b11-8+/t19-,24-,30-/m1/s1.
What are the key properties of methyl (E)-3-[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]prop-2-enoate?
methyl (E)-3-[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]prop-2-enoate has a molecular weight of 529.61 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[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]prop-2-enoate is sourced from PubChem (CID 135131333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).