CID 70238826

C27H27FN4O2 — CID 70238826

IUPAC—
SMILESCN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4ccc(F)c(N)c4)cc32)N=C1N
InChIInChI=1S/C27H27FN4O2/c1-32-25(30)31-27(34-32)16-26(12-4-7-17-5-2-3-6-20(17)15-26)33-24-11-9-18(13-21(24)27)19-8-10-22(28)23(29)14-19/h2-3,5-6,8-11,13-14H,4,7,12,15-16,29H2,1H3,(H2,30,31)
InChIKeyPPIHUVLNUJDPNV-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.52
Rot. Bonds1

About CID 70238826

CID 70238826 (PubChem CID 70238826) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol.

Molecular Properties

Compound NameCID 70238826
PubChem CID70238826
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name—
SMILESCN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4ccc(F)c(N)c4)cc32)N=C1N
InChIInChI=1S/C27H27FN4O2/c1-32-25(30)31-27(34-32)16-26(12-4-7-17-5-2-3-6-20(17)15-26)33-24-11-9-18(13-21(24)27)19-8-10-22(28)23(29)14-19/h2-3,5-6,8-11,13-14H,4,7,12,15-16,29H2,1H3,(H2,30,31)
InChIKeyPPIHUVLNUJDPNV-UHFFFAOYSA-N
XLogP4.52
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 70238826?
The IUPAC name of CID 70238826 (CID 70238826) is not available.
What is the SMILES notation for CID 70238826?
The canonical SMILES for CID 70238826 is CN1OC2(CC3(CCCc4ccccc4C3)Oc3ccc(-c4ccc(F)c(N)c4)cc32)N=C1N.
What is the InChIKey of CID 70238826?
The InChIKey is PPIHUVLNUJDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-32-25(30)31-27(34-32)16-26(12-4-7-17-5-2-3-6-20(17)15-26)33-24-11-9-18(13-21(24)27)19-8-10-22(28)23(29)14-19/h2-3,5-6,8-11,13-14H,4,7,12,15-16,29H2,1H3,(H2,30,31).
What are the key properties of CID 70238826?
CID 70238826 has a molecular weight of 458.54 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70238826 is sourced from PubChem (CID 70238826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).