(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]

C34H34F3N5O2 — CID 58528706

IUPAC(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]
SMILESCOc1cc(C2CN(Cc3ccccc3)CC23CCCN2C3=NOC[C@@H]2c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C34H34F3N5O2/c1-22-16-41(21-38-22)29-10-9-24(15-31(29)43-2)26-18-40(17-23-7-4-3-5-8-23)20-34(26)11-6-12-42-30(19-44-39-33(34)42)25-13-27(35)32(37)28(36)14-25/h3-5,7-10,13-16,21,26,30H,6,11-12,17-20H2,1-2H3/t26?,30-,34?/m1/s1
InChIKeyXBNBWQZMORHEQP-PQVCLWJQSA-N
MW601.67 g/mol
LogP6.37
Rot. Bonds6

About (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]

(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] (PubChem CID 58528706) has the molecular formula C34H34F3N5O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine].

Molecular Properties

Compound Name(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]
PubChem CID58528706
Molecular FormulaC34H34F3N5O2
Molecular Weight601.67 g/mol
Exact Mass601.27
IUPAC Name(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]
SMILESCOc1cc(C2CN(Cc3ccccc3)CC23CCCN2C3=NOC[C@@H]2c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C34H34F3N5O2/c1-22-16-41(21-38-22)29-10-9-24(15-31(29)43-2)26-18-40(17-23-7-4-3-5-8-23)20-34(26)11-6-12-42-30(19-44-39-33(34)42)25-13-27(35)32(37)28(36)14-25/h3-5,7-10,13-16,21,26,30H,6,11-12,17-20H2,1-2H3/t26?,30-,34?/m1/s1
InChIKeyXBNBWQZMORHEQP-PQVCLWJQSA-N
XLogP6.37
TPSA55.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]?
The IUPAC name of (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] (CID 58528706) is (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine].
What is the SMILES notation for (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]?
The canonical SMILES for (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] is COc1cc(C2CN(Cc3ccccc3)CC23CCCN2C3=NOC[C@@H]2c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]?
The InChIKey is XBNBWQZMORHEQP-PQVCLWJQSA-N. The full InChI is InChI=1S/C34H34F3N5O2/c1-22-16-41(21-38-22)29-10-9-24(15-31(29)43-2)26-18-40(17-23-7-4-3-5-8-23)20-34(26)11-6-12-42-30(19-44-39-33(34)42)25-13-27(35)32(37)28(36)14-25/h3-5,7-10,13-16,21,26,30H,6,11-12,17-20H2,1-2H3/t26?,30-,34?/m1/s1.
What are the key properties of (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine]?
(4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] has a molecular weight of 601.67 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-benzyl-4'-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine-9,3'-pyrrolidine] is sourced from PubChem (CID 58528706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).