N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

C27H28FNO2 — CID 3072809

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(F)cc21
InChIInChI=1S/C27H28FNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyRWLUEHGGPAVAAQ-UHFFFAOYSA-N
MW417.52 g/mol
LogP6.74
Rot. Bonds4

About N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (PubChem CID 3072809) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
PubChem CID3072809
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(F)cc21
InChIInChI=1S/C27H28FNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30)
InChIKeyRWLUEHGGPAVAAQ-UHFFFAOYSA-N
XLogP6.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide (CID 3072809) is N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(F)cc21.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
The InChIKey is RWLUEHGGPAVAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide?
N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide has a molecular weight of 417.52 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-fluoro-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide is sourced from PubChem (CID 3072809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).