5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide

C23H28N4O2 — CID 68507429

IUPAC5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide
SMILESO=C(NCC1CC1)c1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C23H28N4O2/c28-23(26-13-16-4-5-16)22-24-14-21(15-25-22)29-20-7-6-17-8-10-27(19-2-1-3-19)11-9-18(17)12-20/h6-7,12,14-16,19H,1-5,8-11,13H2,(H,26,28)
InChIKeyHPYDVODVTOHWHQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.36
Rot. Bonds6

About 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide

5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide (PubChem CID 68507429) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide
PubChem CID68507429
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide
SMILESO=C(NCC1CC1)c1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1
InChIInChI=1S/C23H28N4O2/c28-23(26-13-16-4-5-16)22-24-14-21(15-25-22)29-20-7-6-17-8-10-27(19-2-1-3-19)11-9-18(17)12-20/h6-7,12,14-16,19H,1-5,8-11,13H2,(H,26,28)
InChIKeyHPYDVODVTOHWHQ-UHFFFAOYSA-N
XLogP3.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyrimidine-2-carboxamide
CID 68506288
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridine-2-carboxylic acid
CID 10246518
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethyl-N-methylpyridine-2-carboxamide
CID 68502773
6-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide
CID 10428924
7-(5-bromopyrimidin-2-yl)oxy-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 68507873
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-ethyl-N-methylpyrazine-2-carboxamide
CID 68506286
6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]pyridin-3-amine
CID 10244844
1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]azetidin-2-one
CID 10361356
N-methyl-6-[[3-(2-methylcyclopentyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]pyridine-3-carboxamide
CID 10429809
1-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-5-methylpyrrolidin-2-one
CID 10430564
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
CID 68509579
3-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-1H-pyridazin-6-one
CID 44540998

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide (CID 68507429) is 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide is O=C(NCC1CC1)c1ncc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cn1.
What is the InChIKey of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide?
The InChIKey is HPYDVODVTOHWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c28-23(26-13-16-4-5-16)22-24-14-21(15-25-22)29-20-7-6-17-8-10-27(19-2-1-3-19)11-9-18(17)12-20/h6-7,12,14-16,19H,1-5,8-11,13H2,(H,26,28).
What are the key properties of 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide?
5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-(cyclopropylmethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 68507429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).