1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C27H33FN8O3 — CID 44570581

IUPAC1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN(CCCc2ccc(F)cc2)C2CC2)OC1=O
InChIInChI=1S/C27H33FN8O3/c1-34-16-23(30-26(37)29-21-7-3-6-19(15-21)25-31-32-33-35(25)2)24(39-27(34)38)17-36(22-12-13-22)14-4-5-18-8-10-20(28)11-9-18/h3,6-11,15,22-24H,4-5,12-14,16-17H2,1-2H3,(H2,29,30,37)/t23-,24+/m1/s1
InChIKeyQPLIYSHBLNDLCU-RPWUZVMVSA-N
MW536.61 g/mol
LogP3.05
Rot. Bonds10

About 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 44570581) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID44570581
Molecular FormulaC27H33FN8O3
Molecular Weight536.61 g/mol
Exact Mass536.27
IUPAC Name1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN(CCCc2ccc(F)cc2)C2CC2)OC1=O
InChIInChI=1S/C27H33FN8O3/c1-34-16-23(30-26(37)29-21-7-3-6-19(15-21)25-31-32-33-35(25)2)24(39-27(34)38)17-36(22-12-13-22)14-4-5-18-8-10-20(28)11-9-18/h3,6-11,15,22-24H,4-5,12-14,16-17H2,1-2H3,(H2,29,30,37)/t23-,24+/m1/s1
InChIKeyQPLIYSHBLNDLCU-RPWUZVMVSA-N
XLogP3.05
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 44570581) is 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CN1C[C@@H](NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@H](CN(CCCc2ccc(F)cc2)C2CC2)OC1=O.
What is the InChIKey of 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is QPLIYSHBLNDLCU-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-34-16-23(30-26(37)29-21-7-3-6-19(15-21)25-31-32-33-35(25)2)24(39-27(34)38)17-36(22-12-13-22)14-4-5-18-8-10-20(28)11-9-18/h3,6-11,15,22-24H,4-5,12-14,16-17H2,1-2H3,(H2,29,30,37)/t23-,24+/m1/s1.
What are the key properties of 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 536.61 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,6S)-6-[[cyclopropyl-[3-(4-fluorophenyl)propyl]amino]methyl]-3-methyl-2-oxo-1,3-oxazinan-5-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 44570581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).