(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol

C18H18N4O — CID 137405998

IUPAC(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol
SMILESO[C@@H]1c2ccnn2CCC[C@@H]1C1c2ccccc2-c2cncn21
InChIInChI=1S/C18H18N4O/c23-18-14(6-3-9-22-15(18)7-8-20-22)17-13-5-2-1-4-12(13)16-10-19-11-21(16)17/h1-2,4-5,7-8,10-11,14,17-18,23H,3,6,9H2/t14-,17?,18+/m1/s1
InChIKeyFKJSCTLKSKTPBB-CFNGDTMJSA-N
MW306.37 g/mol
LogP2.79
Rot. Bonds1

About (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol

(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol (PubChem CID 137405998) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol
PubChem CID137405998
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol
SMILESO[C@@H]1c2ccnn2CCC[C@@H]1C1c2ccccc2-c2cncn21
InChIInChI=1S/C18H18N4O/c23-18-14(6-3-9-22-15(18)7-8-20-22)17-13-5-2-1-4-12(13)16-10-19-11-21(16)17/h1-2,4-5,7-8,10-11,14,17-18,23H,3,6,9H2/t14-,17?,18+/m1/s1
InChIKeyFKJSCTLKSKTPBB-CFNGDTMJSA-N
XLogP2.79
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5H-imidazo[5,1-a]isoindol-5-yl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-4-ol
CID 129282432
trans-(1R,2S)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]cycloheptan-1-ol
CID 129282542
(4S,5S)-2-amino-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 129282959
(7R,8R)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-ol
CID 129282883
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
(4R,5S)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 137405827
(4S,5S)-2-(fluoromethyl)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 129283251
2-(fluoromethyl)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-ol
CID 129296180
(1S,2S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 129282975
(5S,6S)-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 129296383
(7S,8R)-7-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydroisoquinolin-8-ol
CID 129283762
(5S,6R)-6-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroisoquinolin-5-ol
CID 137405791

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol?
The IUPAC name of (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol (CID 137405998) is (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol.
What is the SMILES notation for (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol?
The canonical SMILES for (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol is O[C@@H]1c2ccnn2CCC[C@@H]1C1c2ccccc2-c2cncn21.
What is the InChIKey of (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol?
The InChIKey is FKJSCTLKSKTPBB-CFNGDTMJSA-N. The full InChI is InChI=1S/C18H18N4O/c23-18-14(6-3-9-22-15(18)7-8-20-22)17-13-5-2-1-4-12(13)16-10-19-11-21(16)17/h1-2,4-5,7-8,10-11,14,17-18,23H,3,6,9H2/t14-,17?,18+/m1/s1.
What are the key properties of (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol?
(4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol has a molecular weight of 306.37 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-ol is sourced from PubChem (CID 137405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).