1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

C19H23N3O3S — CID 72852756

IUPAC1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)12-14-5-4-8-22(10-14)19-16-9-15-6-2-3-7-18(15)25-11-17(16)20-13-21-19/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyNUFQBGSBPCWPTJ-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.22
Rot. Bonds3

About 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine

1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (PubChem CID 72852756) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
PubChem CID72852756
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine
SMILESCS(=O)(=O)CC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1
InChIInChI=1S/C19H23N3O3S/c1-26(23,24)12-14-5-4-8-22(10-14)19-16-9-15-6-2-3-7-18(15)25-11-17(16)20-13-21-19/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyNUFQBGSBPCWPTJ-UHFFFAOYSA-N
XLogP2.22
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 76073124
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CID 72851162
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CID 72892773
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CID 72898220
CID 72898220
CID 72935177
CID 72935177
CID 72855681
CID 72855681
CID 72872216
CID 72872216
CID 72883916
CID 72883916
CID 72891543
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CID 72903897
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CID 72928117
CID 72928117

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The IUPAC name of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine (CID 72852756) is 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is CS(=O)(=O)CC1CCCN(c2ncnc3c2Cc2ccccc2OC3)C1.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
The InChIKey is NUFQBGSBPCWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-26(23,24)12-14-5-4-8-22(10-14)19-16-9-15-6-2-3-7-18(15)25-11-17(16)20-13-21-19/h2-3,6-7,13-14H,4-5,8-12H2,1H3.
What are the key properties of 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine?
1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine has a molecular weight of 373.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)piperidin-1-yl]-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidine is sourced from PubChem (CID 72852756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).