1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one

C22H30N4O2 — CID 146044180

IUPAC1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)CCCN1CCOCC1)CC2
InChIInChI=1S/C22H30N4O2/c1-24-22(18-6-3-2-4-7-18)19-9-12-26(13-10-20(19)23-24)21(27)8-5-11-25-14-16-28-17-15-25/h2-4,6-7H,5,8-17H2,1H3
InChIKeyBTMNVLDAFGENIU-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.13
Rot. Bonds5

About 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one (PubChem CID 146044180) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
PubChem CID146044180
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)CCCN1CCOCC1)CC2
InChIInChI=1S/C22H30N4O2/c1-24-22(18-6-3-2-4-7-18)19-9-12-26(13-10-20(19)23-24)21(27)8-5-11-25-14-16-28-17-15-25/h2-4,6-7H,5,8-17H2,1H3
InChIKeyBTMNVLDAFGENIU-UHFFFAOYSA-N
XLogP2.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
CID 146040428
2-(5-amino-3-methylpyrazol-1-yl)-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154565150
ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
CID 154571625
N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
CID 146046597
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 154569768
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154565206
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
N-methyl-5-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 154570688

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one (CID 146044180) is 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)CCCN1CCOCC1)CC2.
What is the InChIKey of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one?
The InChIKey is BTMNVLDAFGENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-24-22(18-6-3-2-4-7-18)19-9-12-26(13-10-20(19)23-24)21(27)8-5-11-25-14-16-28-17-15-25/h2-4,6-7H,5,8-17H2,1H3.
What are the key properties of 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one?
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 146044180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).