2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

C27H35FN2O2 — CID 175400623

IUPAC2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC4CC4)c(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C
InChIInChI=1S/C27H35FN2O2/c1-16-11-20(12-17(2)24(16)25(26(29)31)27(3,4)5)30-10-6-7-18-14-23(32-21-8-9-21)22(28)13-19(18)15-30/h11-14,21,25H,6-10,15H2,1-5H3,(H2,29,31)
InChIKeyPIIMUDZJWVMBET-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.55
Rot. Bonds5

About 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 175400623) has the molecular formula C27H35FN2O2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID175400623
Molecular FormulaC27H35FN2O2
Molecular Weight438.59 g/mol
Exact Mass438.27
IUPAC Name2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC4CC4)c(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C
InChIInChI=1S/C27H35FN2O2/c1-16-11-20(12-17(2)24(16)25(26(29)31)27(3,4)5)30-10-6-7-18-14-23(32-21-8-9-21)22(28)13-19(18)15-30/h11-14,21,25H,6-10,15H2,1-5H3,(H2,29,31)
InChIKeyPIIMUDZJWVMBET-UHFFFAOYSA-N
XLogP5.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 175400623) is 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCc3cc(OC4CC4)c(F)cc3C2)cc(C)c1C(C(N)=O)C(C)(C)C.
What is the InChIKey of 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is PIIMUDZJWVMBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O2/c1-16-11-20(12-17(2)24(16)25(26(29)31)27(3,4)5)30-10-6-7-18-14-23(32-21-8-9-21)22(28)13-19(18)15-30/h11-14,21,25H,6-10,15H2,1-5H3,(H2,29,31).
What are the key properties of 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 438.59 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 175400623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).