1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

C21H32N2O3 — CID 99809107

IUPAC1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C21H32N2O3/c1-21(2,3)19-15(8-6-13-26-19)14-22-20(24)23-17-10-7-12-25-18-11-5-4-9-16(17)18/h4-5,9,11,15,17,19H,6-8,10,12-14H2,1-3H3,(H2,22,23,24)/t15-,17+,19+/m0/s1
InChIKeyDUCPVFCMOAELMZ-KVSKMBFKSA-N
MW360.50 g/mol
LogP4.04
Rot. Bonds3

About 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea

1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (PubChem CID 99809107) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.

Molecular Properties

Compound Name1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
PubChem CID99809107
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
SMILESCC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C21H32N2O3/c1-21(2,3)19-15(8-6-13-26-19)14-22-20(24)23-17-10-7-12-25-18-11-5-4-9-16(17)18/h4-5,9,11,15,17,19H,6-8,10,12-14H2,1-3H3,(H2,22,23,24)/t15-,17+,19+/m0/s1
InChIKeyDUCPVFCMOAELMZ-KVSKMBFKSA-N
XLogP4.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
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CID 96516481
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1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129492497
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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The IUPAC name of 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea (CID 99809107) is 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea.
What is the SMILES notation for 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The canonical SMILES for 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)N[C@@H]1CCCOc2ccccc21.
What is the InChIKey of 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
The InChIKey is DUCPVFCMOAELMZ-KVSKMBFKSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-21(2,3)19-15(8-6-13-26-19)14-22-20(24)23-17-10-7-12-25-18-11-5-4-9-16(17)18/h4-5,9,11,15,17,19H,6-8,10,12-14H2,1-3H3,(H2,22,23,24)/t15-,17+,19+/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea?
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea has a molecular weight of 360.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea is sourced from PubChem (CID 99809107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).