[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C17H21N3O3 — CID 133139931

IUPAC[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1Cc2cccn2CC(OCC2CC2)C1
InChIInChI=1S/C17H21N3O3/c1-12-16(23-11-18-12)17(21)20-7-14-3-2-6-19(14)8-15(9-20)22-10-13-4-5-13/h2-3,6,11,13,15H,4-5,7-10H2,1H3
InChIKeyHOIKLGVMPKLMOD-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.24
Rot. Bonds4

About [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 133139931) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID133139931
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1Cc2cccn2CC(OCC2CC2)C1
InChIInChI=1S/C17H21N3O3/c1-12-16(23-11-18-12)17(21)20-7-14-3-2-6-19(14)8-15(9-20)22-10-13-4-5-13/h2-3,6,11,13,15H,4-5,7-10H2,1H3
InChIKeyHOIKLGVMPKLMOD-UHFFFAOYSA-N
XLogP2.24
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124810978
[(7R)-7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methylfuran-3-yl)methanone
CID 124811147
(4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-pyridazin-4-ylmethanone
CID 131656890
N-[[(7R)-5-(4-methyl-1,3-oxazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124810694
N-[[(7R)-5-(4-methyl-1,3-oxazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124812571
(6-methyl-3-pyridinyl)-[(4S)-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124816470
N,N-dimethyl-2-[[2-(3-methylbenzoyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]acetamide
CID 131694408
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone
CID 131694281
[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
CID 124811839
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 133142311
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 133139931) is [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1Cc2cccn2CC(OCC2CC2)C1.
What is the InChIKey of [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is HOIKLGVMPKLMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-16(23-11-18-12)17(21)20-7-14-3-2-6-19(14)8-15(9-20)22-10-13-4-5-13/h2-3,6,11,13,15H,4-5,7-10H2,1H3.
What are the key properties of [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 133139931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).