(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H26FN3O2 — CID 52536850

IUPAC(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1c(CN[C@@H]2CCCOc3ccc(F)cc32)c(C(C)C)nn1C
InChIInChI=1S/C19H26FN3O2/c1-12(2)18-15(19(24-4)23(3)22-18)11-21-16-6-5-9-25-17-8-7-13(20)10-14(16)17/h7-8,10,12,16,21H,5-6,9,11H2,1-4H3/t16-/m1/s1
InChIKeyICARQPAEXFSAEQ-MRXNPFEDSA-N
MW347.43 g/mol
LogP3.69
Rot. Bonds5

About (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 52536850) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID52536850
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1c(CN[C@@H]2CCCOc3ccc(F)cc32)c(C(C)C)nn1C
InChIInChI=1S/C19H26FN3O2/c1-12(2)18-15(19(24-4)23(3)22-18)11-21-16-6-5-9-25-17-8-7-13(20)10-14(16)17/h7-8,10,12,16,21H,5-6,9,11H2,1-4H3/t16-/m1/s1
InChIKeyICARQPAEXFSAEQ-MRXNPFEDSA-N
XLogP3.69
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 52536850) is (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1c(CN[C@@H]2CCCOc3ccc(F)cc32)c(C(C)C)nn1C.
What is the InChIKey of (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ICARQPAEXFSAEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-12(2)18-15(19(24-4)23(3)22-18)11-21-16-6-5-9-25-17-8-7-13(20)10-14(16)17/h7-8,10,12,16,21H,5-6,9,11H2,1-4H3/t16-/m1/s1.
What are the key properties of (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 347.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 52536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).