[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

C35H36Cl2N2O6S — CID 161156931

IUPAC[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILESCN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.CS(=O)(=O)OC[C@H]1c2ccccc2Oc2ccc(Cl)cc2[C@@H]1CNCO
InChIInChI=1S/C18H20ClNO5S.C17H16ClNO/c1-26(22,23)24-10-16-13-4-2-3-5-17(13)25-18-7-6-12(19)8-14(18)15(16)9-20-11-21;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,15-16,20-21H,9-11H2,1H3;2-8,14-15H,9-10H2,1H3/t15-,16-;14-,15-/m00/s1
InChIKeyUPKKRLOZHKAODB-RLGPXSRBSA-N
MW683.65 g/mol
LogP7.09
Rot. Bonds6

About [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene

[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene (PubChem CID 161156931) has the molecular formula C35H36Cl2N2O6S and a molecular weight of 683.65 g/mol. Its IUPAC name is [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene.

Molecular Properties

Compound Name[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
PubChem CID161156931
Molecular FormulaC35H36Cl2N2O6S
Molecular Weight683.65 g/mol
Exact Mass682.17
IUPAC Name[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILESCN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.CS(=O)(=O)OC[C@H]1c2ccccc2Oc2ccc(Cl)cc2[C@@H]1CNCO
InChIInChI=1S/C18H20ClNO5S.C17H16ClNO/c1-26(22,23)24-10-16-13-4-2-3-5-17(13)25-18-7-6-12(19)8-14(18)15(16)9-20-11-21;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,15-16,20-21H,9-11H2,1H3;2-8,14-15H,9-10H2,1H3/t15-,16-;14-,15-/m00/s1
InChIKeyUPKKRLOZHKAODB-RLGPXSRBSA-N
XLogP7.09
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.65
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The IUPAC name of [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene (CID 161156931) is [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene.
What is the SMILES notation for [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The canonical SMILES for [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene is CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.CS(=O)(=O)OC[C@H]1c2ccccc2Oc2ccc(Cl)cc2[C@@H]1CNCO.
What is the InChIKey of [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
The InChIKey is UPKKRLOZHKAODB-RLGPXSRBSA-N. The full InChI is InChI=1S/C18H20ClNO5S.C17H16ClNO/c1-26(22,23)24-10-16-13-4-2-3-5-17(13)25-18-7-6-12(19)8-14(18)15(16)9-20-11-21;1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,15-16,20-21H,9-11H2,1H3;2-8,14-15H,9-10H2,1H3/t15-,16-;14-,15-/m00/s1.
What are the key properties of [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene?
[(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene has a molecular weight of 683.65 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-3-chloro-5-[(hydroxymethylamino)methyl]-5,6-dihydrobenzo[b][1]benzoxepin-6-yl]methyl methanesulfonate;(2R,6R)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene is sourced from PubChem (CID 161156931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).