(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C18H18FN5O2 — CID 99844647

IUPAC(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1noc2ncnc(N3CCCN(C(=O)c4ccccc4F)CC3)c12
InChIInChI=1S/C18H18FN5O2/c1-12-15-16(20-11-21-17(15)26-22-12)23-7-4-8-24(10-9-23)18(25)13-5-2-3-6-14(13)19/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyBBWXWBUWUSNBFC-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.42
Rot. Bonds2

About (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 99844647) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID99844647
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1noc2ncnc(N3CCCN(C(=O)c4ccccc4F)CC3)c12
InChIInChI=1S/C18H18FN5O2/c1-12-15-16(20-11-21-17(15)26-22-12)23-7-4-8-24(10-9-23)18(25)13-5-2-3-6-14(13)19/h2-3,5-6,11H,4,7-10H2,1H3
InChIKeyBBWXWBUWUSNBFC-UHFFFAOYSA-N
XLogP2.42
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133408890
2-[4-(2-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 42672676
[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 72874366
(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 157014503
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 20929442
[6-(azepan-1-yl)-3-pyridinyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 112818698
(4-benzylpiperazin-1-yl)-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20929323

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 99844647) is (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is Cc1noc2ncnc(N3CCCN(C(=O)c4ccccc4F)CC3)c12.
What is the InChIKey of (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is BBWXWBUWUSNBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2/c1-12-15-16(20-11-21-17(15)26-22-12)23-7-4-8-24(10-9-23)18(25)13-5-2-3-6-14(13)19/h2-3,5-6,11H,4,7-10H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 355.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 99844647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).