[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C29H31F2N5O5 — CID 67284338

IUPAC[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)N1CCc2ccc(-c3noc(-c4ccc(OC(CF)CF)c(C#N)c4)n3)cc2CC1
InChIInChI=1S/C29H31F2N5O5/c1-29(2,3)24(33-28(38)39)27(37)36-10-8-17-4-5-19(12-18(17)9-11-36)25-34-26(41-35-25)20-6-7-23(21(13-20)16-32)40-22(14-30)15-31/h4-7,12-13,22,24,33H,8-11,14-15H2,1-3H3,(H,38,39)
InChIKeyGEHSSHCMTUFLKP-UHFFFAOYSA-N
MW567.59 g/mol
LogP4.57
Rot. Bonds8

About [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67284338) has the molecular formula C29H31F2N5O5 and a molecular weight of 567.59 g/mol. Its IUPAC name is [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID67284338
Molecular FormulaC29H31F2N5O5
Molecular Weight567.59 g/mol
Exact Mass567.23
IUPAC Name[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(=O)N1CCc2ccc(-c3noc(-c4ccc(OC(CF)CF)c(C#N)c4)n3)cc2CC1
InChIInChI=1S/C29H31F2N5O5/c1-29(2,3)24(33-28(38)39)27(37)36-10-8-17-4-5-19(12-18(17)9-11-36)25-34-26(41-35-25)20-6-7-23(21(13-20)16-32)40-22(14-30)15-31/h4-7,12-13,22,24,33H,8-11,14-15H2,1-3H3,(H,38,39)
InChIKeyGEHSSHCMTUFLKP-UHFFFAOYSA-N
XLogP4.57
TPSA141.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 67284338) is [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(=O)N1CCc2ccc(-c3noc(-c4ccc(OC(CF)CF)c(C#N)c4)n3)cc2CC1.
What is the InChIKey of [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is GEHSSHCMTUFLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O5/c1-29(2,3)24(33-28(38)39)27(37)36-10-8-17-4-5-19(12-18(17)9-11-36)25-34-26(41-35-25)20-6-7-23(21(13-20)16-32)40-22(14-30)15-31/h4-7,12-13,22,24,33H,8-11,14-15H2,1-3H3,(H,38,39).
What are the key properties of [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 567.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67284338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).