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

C27H37FN2O2 — CID 167440530

IUPACN-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC(C)C)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H37FN2O2/c1-17(2)32-24-14-20-9-8-10-30(16-21(20)13-23(24)28)22-11-18(3)26(19(4)12-22)29-25(31)15-27(5,6)7/h11-14,17H,8-10,15-16H2,1-7H3,(H,29,31)
InChIKeyCSLMYUYCCDSEHX-UHFFFAOYSA-N
MW440.60 g/mol
LogP6.56
Rot. Bonds5

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

N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 167440530) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID167440530
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC NameN-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3cc(OC(C)C)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C27H37FN2O2/c1-17(2)32-24-14-20-9-8-10-30(16-21(20)13-23(24)28)22-11-18(3)26(19(4)12-22)29-25(31)15-27(5,6)7/h11-14,17H,8-10,15-16H2,1-7H3,(H,29,31)
InChIKeyCSLMYUYCCDSEHX-UHFFFAOYSA-N
XLogP6.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.60
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 167440603
N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
2-[4-(7-cyclopropyloxy-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 175400623
N-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 167440530) is N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCc3cc(OC(C)C)c(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is CSLMYUYCCDSEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-17(2)32-24-14-20-9-8-10-30(16-21(20)13-23(24)28)22-11-18(3)26(19(4)12-22)29-25(31)15-27(5,6)7/h11-14,17H,8-10,15-16H2,1-7H3,(H,29,31).
What are the key properties of N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 440.60 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 167440530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).