4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C16H19FN4O — CID 133140591

IUPAC4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1cnc(N2Cc3cccn3CC(OCC3CC3)C2)nc1
InChIInChI=1S/C16H19FN4O/c17-13-6-18-16(19-7-13)21-8-14-2-1-5-20(14)9-15(10-21)22-11-12-3-4-12/h1-2,5-7,12,15H,3-4,8-11H2
InChIKeyOWOYNMRGDYRYMS-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.23
Rot. Bonds4

About 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 133140591) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID133140591
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESFc1cnc(N2Cc3cccn3CC(OCC3CC3)C2)nc1
InChIInChI=1S/C16H19FN4O/c17-13-6-18-16(19-7-13)21-8-14-2-1-5-20(14)9-15(10-21)22-11-12-3-4-12/h1-2,5-7,12,15H,3-4,8-11H2
InChIKeyOWOYNMRGDYRYMS-UHFFFAOYSA-N
XLogP2.23
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 133140591) is 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Fc1cnc(N2Cc3cccn3CC(OCC3CC3)C2)nc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is OWOYNMRGDYRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c17-13-6-18-16(19-7-13)21-8-14-2-1-5-20(14)9-15(10-21)22-11-12-3-4-12/h1-2,5-7,12,15H,3-4,8-11H2.
What are the key properties of 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 302.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 133140591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).