(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone

C16H24N4O2 — CID 154566749

IUPAC(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone
SMILESO=C(C1CNCCOC1)N1CCc2[nH]nc(C3CC3)c2CC1
InChIInChI=1S/C16H24N4O2/c21-16(12-9-17-5-8-22-10-12)20-6-3-13-14(4-7-20)18-19-15(13)11-1-2-11/h11-12,17H,1-10H2,(H,18,19)
InChIKeyKFLSMFJUVVQOBX-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.45
Rot. Bonds2

About (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone

(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone (PubChem CID 154566749) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone
PubChem CID154566749
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone
SMILESO=C(C1CNCCOC1)N1CCc2[nH]nc(C3CC3)c2CC1
InChIInChI=1S/C16H24N4O2/c21-16(12-9-17-5-8-22-10-12)20-6-3-13-14(4-7-20)18-19-15(13)11-1-2-11/h11-12,17H,1-10H2,(H,18,19)
InChIKeyKFLSMFJUVVQOBX-UHFFFAOYSA-N
XLogP0.45
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone?
The IUPAC name of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone (CID 154566749) is (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone.
What is the SMILES notation for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone?
The canonical SMILES for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone is O=C(C1CNCCOC1)N1CCc2[nH]nc(C3CC3)c2CC1.
What is the InChIKey of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone?
The InChIKey is KFLSMFJUVVQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c21-16(12-9-17-5-8-22-10-12)20-6-3-13-14(4-7-20)18-19-15(13)11-1-2-11/h11-12,17H,1-10H2,(H,18,19).
What are the key properties of (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone?
(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone has a molecular weight of 304.39 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-(1,4-oxazepan-6-yl)methanone is sourced from PubChem (CID 154566749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).