2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile

C31H38F3N3 — CID 90740751

IUPAC2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
SMILESCc1cc2c(c(F)c1C)C(C)C(C1CCC1)CC(C1=C/CC/C=C(CNC(CF)CF)/C=N\1)=C2CC#N
InChIInChI=1S/C31H38F3N3/c1-19-13-28-25(11-12-35)27(14-26(23-8-6-9-23)21(3)30(28)31(34)20(19)2)29-10-5-4-7-22(18-37-29)17-36-24(15-32)16-33/h7,10,13,18,21,23-24,26,36H,4-6,8-9,11,14-17H2,1-3H3/b22-7-,29-10-,37-18-
InChIKeyPTVWNPDHTJWJAC-JWRLLSIDSA-N
MW509.66 g/mol
LogP7.61
Rot. Bonds8

About 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile

2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile (PubChem CID 90740751) has the molecular formula C31H38F3N3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
PubChem CID90740751
Molecular FormulaC31H38F3N3
Molecular Weight509.66 g/mol
Exact Mass509.30
IUPAC Name2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile
SMILESCc1cc2c(c(F)c1C)C(C)C(C1CCC1)CC(C1=C/CC/C=C(CNC(CF)CF)/C=N\1)=C2CC#N
InChIInChI=1S/C31H38F3N3/c1-19-13-28-25(11-12-35)27(14-26(23-8-6-9-23)21(3)30(28)31(34)20(19)2)29-10-5-4-7-22(18-37-29)17-36-24(15-32)16-33/h7,10,13,18,21,23-24,26,36H,4-6,8-9,11,14-17H2,1-3H3/b22-7-,29-10-,37-18-
InChIKeyPTVWNPDHTJWJAC-JWRLLSIDSA-N
XLogP7.61
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The IUPAC name of 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile (CID 90740751) is 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile.
What is the SMILES notation for 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The canonical SMILES for 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile is Cc1cc2c(c(F)c1C)C(C)C(C1CCC1)CC(C1=C/CC/C=C(CNC(CF)CF)/C=N\1)=C2CC#N.
What is the InChIKey of 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
The InChIKey is PTVWNPDHTJWJAC-JWRLLSIDSA-N. The full InChI is InChI=1S/C31H38F3N3/c1-19-13-28-25(11-12-35)27(14-26(23-8-6-9-23)21(3)30(28)31(34)20(19)2)29-10-5-4-7-22(18-37-29)17-36-24(15-32)16-33/h7,10,13,18,21,23-24,26,36H,4-6,8-9,11,14-17H2,1-3H3/b22-7-,29-10-,37-18-.
What are the key properties of 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile?
2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile has a molecular weight of 509.66 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-cyclobutyl-6-[(2Z,6Z)-7-[(1,3-difluoropropan-2-ylamino)methyl]-4,5-dihydroazocin-2-yl]-1-fluoro-2,3,9-trimethyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]acetonitrile is sourced from PubChem (CID 90740751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).