(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

C20H20N4O3 — CID 124819094

IUPAC(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cccn3C[C@@H](Oc3ncccn3)C2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-17-7-5-15(6-8-17)19(25)24-12-16-4-2-11-23(16)13-18(14-24)27-20-21-9-3-10-22-20/h2-11,18H,12-14H2,1H3/t18-/m1/s1
InChIKeyOQOUJPPWIAVUQZ-GOSISDBHSA-N
MW364.41 g/mol
LogP2.39
Rot. Bonds4

About (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone

(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (PubChem CID 124819094) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
PubChem CID124819094
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
SMILESCOc1ccc(C(=O)N2Cc3cccn3C[C@@H](Oc3ncccn3)C2)cc1
InChIInChI=1S/C20H20N4O3/c1-26-17-7-5-15(6-8-17)19(25)24-12-16-4-2-11-23(16)13-18(14-24)27-20-21-9-3-10-22-20/h2-11,18H,12-14H2,1H3/t18-/m1/s1
InChIKeyOQOUJPPWIAVUQZ-GOSISDBHSA-N
XLogP2.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone with MolForge

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Related Compounds

(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124819469
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-6-ylmethanone
CID 131696025
(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124791947
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
(3-hydroxyphenyl)-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 131693513
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124794452
(2-methylcyclopropyl)-(4-pyridin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 131693455
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 122259305
(4-propan-2-yloxyphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558657
(4-methoxyphenyl)-(3-quinolin-2-yloxyazetidin-1-yl)methanone
CID 122250286

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone (CID 124819094) is (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is COc1ccc(C(=O)N2Cc3cccn3C[C@@H](Oc3ncccn3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
The InChIKey is OQOUJPPWIAVUQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-17-7-5-15(6-8-17)19(25)24-12-16-4-2-11-23(16)13-18(14-24)27-20-21-9-3-10-22-20/h2-11,18H,12-14H2,1H3/t18-/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone?
(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone has a molecular weight of 364.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone is sourced from PubChem (CID 124819094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).