N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide

C17H21FN6O — CID 97467207

IUPACN-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cnc2n1CCN(c1ncc(F)cn1)CC2)C1CCC1
InChIInChI=1S/C17H21FN6O/c18-13-8-21-17(22-9-13)23-5-4-15-19-10-14(24(15)7-6-23)11-20-16(25)12-2-1-3-12/h8-10,12H,1-7,11H2,(H,20,25)
InChIKeyHNAQFVJRHPHBKE-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.29
Rot. Bonds4

About N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide

N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide (PubChem CID 97467207) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
PubChem CID97467207
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC NameN-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
SMILESO=C(NCc1cnc2n1CCN(c1ncc(F)cn1)CC2)C1CCC1
InChIInChI=1S/C17H21FN6O/c18-13-8-21-17(22-9-13)23-5-4-15-19-10-14(24(15)7-6-23)11-20-16(25)12-2-1-3-12/h8-10,12H,1-7,11H2,(H,20,25)
InChIKeyHNAQFVJRHPHBKE-UHFFFAOYSA-N
XLogP1.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide (CID 97467207) is N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide is O=C(NCc1cnc2n1CCN(c1ncc(F)cn1)CC2)C1CCC1.
What is the InChIKey of N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
The InChIKey is HNAQFVJRHPHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c18-13-8-21-17(22-9-13)23-5-4-15-19-10-14(24(15)7-6-23)11-20-16(25)12-2-1-3-12/h8-10,12H,1-7,11H2,(H,20,25).
What are the key properties of N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide?
N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide has a molecular weight of 344.39 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 97467207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).