[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone

C22H24ClFN4O2 — CID 90217834

IUPAC[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C22H24ClFN4O2/c23-18-8-15(4-5-19(18)24)22(29)28-7-1-6-27-13-17(9-16(27)12-28)30-21-11-25-20(10-26-21)14-2-3-14/h4-5,8,10-11,14,16-17H,1-3,6-7,9,12-13H2/t16-,17-/m1/s1
InChIKeyKYEMGDFBHKCDGK-IAGOWNOFSA-N
MW430.91 g/mol
LogP3.51
Rot. Bonds4

About [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone

[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 90217834) has the molecular formula C22H24ClFN4O2 and a molecular weight of 430.91 g/mol. Its IUPAC name is [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID90217834
Molecular FormulaC22H24ClFN4O2
Molecular Weight430.91 g/mol
Exact Mass430.16
IUPAC Name[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1
InChIInChI=1S/C22H24ClFN4O2/c23-18-8-15(4-5-19(18)24)22(29)28-7-1-6-27-13-17(9-16(27)12-28)30-21-11-25-20(10-26-21)14-2-3-14/h4-5,8,10-11,14,16-17H,1-3,6-7,9,12-13H2/t16-,17-/m1/s1
InChIKeyKYEMGDFBHKCDGK-IAGOWNOFSA-N
XLogP3.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-5-(trifluoromethoxy)phenyl]methanone
CID 89466142
[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 89480213
(8S,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-2-[3-(trifluoromethoxy)benzoyl]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217819
5-[[(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-2-fluorobenzonitrile
CID 89466700
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
CID 175867577
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543733
[4-(3-chloro-4-fluorophenoxy)phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 68811316
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
(7R,8aS)-7-(5-cyclopropylpyrazin-2-yl)oxy-2-(5-methylthiophen-2-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543793

Frequently Asked Questions

What is the IUPAC name of [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone (CID 90217834) is [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)N1CCCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@@H]2C1.
What is the InChIKey of [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is KYEMGDFBHKCDGK-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H24ClFN4O2/c23-18-8-15(4-5-19(18)24)22(29)28-7-1-6-27-13-17(9-16(27)12-28)30-21-11-25-20(10-26-21)14-2-3-14/h4-5,8,10-11,14,16-17H,1-3,6-7,9,12-13H2/t16-,17-/m1/s1.
What are the key properties of [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone?
[(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 430.91 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9aR)-8-(5-cyclopropylpyrazin-2-yl)oxy-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 90217834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).