6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

C31H35F2N3O — CID 166841599

IUPAC6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCNc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(F)c1
InChIInChI=1S/C31H35F2N3O/c1-35-24-9-13-28(30(33)19-24)29-5-2-4-22-18-23(34)8-12-27(22)31(29)21-6-10-25(11-7-21)37-26-14-17-36(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20,34H2,1H3
InChIKeyYSIOROJTAWITHT-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.56
Rot. Bonds8

About 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 166841599) has the molecular formula C31H35F2N3O and a molecular weight of 503.64 g/mol. Its IUPAC name is 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID166841599
Molecular FormulaC31H35F2N3O
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCNc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(F)c1
InChIInChI=1S/C31H35F2N3O/c1-35-24-9-13-28(30(33)19-24)29-5-2-4-22-18-23(34)8-12-27(22)31(29)21-6-10-25(11-7-21)37-26-14-17-36(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20,34H2,1H3
InChIKeyYSIOROJTAWITHT-UHFFFAOYSA-N
XLogP6.56
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 166841599) is 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is CNc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(F)c1.
What is the InChIKey of 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is YSIOROJTAWITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N3O/c1-35-24-9-13-28(30(33)19-24)29-5-2-4-22-18-23(34)8-12-27(22)31(29)21-6-10-25(11-7-21)37-26-14-17-36(20-26)16-3-15-32/h6-13,18-19,26,35H,2-5,14-17,20,34H2,1H3.
What are the key properties of 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 503.64 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(methylamino)phenyl]-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 166841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).