N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

C23H32FN5O3 — CID 175679920

IUPACN-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C2=NC3(CCN(C)CC3)ON2)co1
InChIInChI=1S/C23H32FN5O3/c1-16(2)14-31-20-6-5-18(21(24)11-20)12-29(13-19-15-30-17(3)25-19)22-26-23(32-27-22)7-9-28(4)10-8-23/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H,26,27)
InChIKeySZHSBNNJZRXDFL-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.47
Rot. Bonds7

About N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine

N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (PubChem CID 175679920) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.

Molecular Properties

Compound NameN-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
PubChem CID175679920
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC NameN-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine
SMILESCc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C2=NC3(CCN(C)CC3)ON2)co1
InChIInChI=1S/C23H32FN5O3/c1-16(2)14-31-20-6-5-18(21(24)11-20)12-29(13-19-15-30-17(3)25-19)22-26-23(32-27-22)7-9-28(4)10-8-23/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H,26,27)
InChIKeySZHSBNNJZRXDFL-UHFFFAOYSA-N
XLogP3.47
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The IUPAC name of N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine (CID 175679920) is N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine.
What is the SMILES notation for N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The canonical SMILES for N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is Cc1nc(CN(Cc2ccc(OCC(C)C)cc2F)C2=NC3(CCN(C)CC3)ON2)co1.
What is the InChIKey of N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
The InChIKey is SZHSBNNJZRXDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-16(2)14-31-20-6-5-18(21(24)11-20)12-29(13-19-15-30-17(3)25-19)22-26-23(32-27-22)7-9-28(4)10-8-23/h5-6,11,15-16H,7-10,12-14H2,1-4H3,(H,26,27).
What are the key properties of N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine?
N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine has a molecular weight of 445.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(2-methylpropoxy)phenyl]methyl]-8-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-3-amine is sourced from PubChem (CID 175679920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).