2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

C20H28N4 — CID 95719439

IUPAC2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc([C@H]2CCCN(Cc3cc4n(n3)CCCNC4)CC2)cc1
InChIInChI=1S/C20H28N4/c1-2-6-17(7-3-1)18-8-4-11-23(13-9-18)16-19-14-20-15-21-10-5-12-24(20)22-19/h1-3,6-7,14,18,21H,4-5,8-13,15-16H2/t18-/m0/s1
InChIKeyVYDSFVRLDBPWPJ-SFHVURJKSA-N
MW324.47 g/mol
LogP3.15
Rot. Bonds3

About 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (PubChem CID 95719439) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
PubChem CID95719439
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
SMILESc1ccc([C@H]2CCCN(Cc3cc4n(n3)CCCNC4)CC2)cc1
InChIInChI=1S/C20H28N4/c1-2-6-17(7-3-1)18-8-4-11-23(13-9-18)16-19-14-20-15-21-10-5-12-24(20)22-19/h1-3,6-7,14,18,21H,4-5,8-13,15-16H2/t18-/m0/s1
InChIKeyVYDSFVRLDBPWPJ-SFHVURJKSA-N
XLogP3.15
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4R)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719438
(3R)-N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidin-3-amine
CID 95720235
2-(4-phenylpiperidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide;dihydrochloride
CID 154897139
2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56886042
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95714982
2-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56906009
pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
CID 56898784
3-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one;dihydrochloride
CID 154893702
2-[[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95716157
2-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893566
(1S,5R)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 71692401
2-[[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95715815

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine (CID 95719439) is 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is c1ccc([C@H]2CCCN(Cc3cc4n(n3)CCCNC4)CC2)cc1.
What is the InChIKey of 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
The InChIKey is VYDSFVRLDBPWPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4/c1-2-6-17(7-3-1)18-8-4-11-23(13-9-18)16-19-14-20-15-21-10-5-12-24(20)22-19/h1-3,6-7,14,18,21H,4-5,8-13,15-16H2/t18-/m0/s1.
What are the key properties of 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine?
2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine has a molecular weight of 324.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 95719439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).