(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one

C23H28N2O3 — CID 155556068

IUPAC(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one
SMILESCOc1ccc2c(=O)c3c(oc2c1)N1C[C@@H]2CCCN4CCC[C@@H]([C@H]24)[C@H]1CC3
InChIInChI=1S/C23H28N2O3/c1-27-15-6-7-17-20(12-15)28-23-18(22(17)26)8-9-19-16-5-3-11-24-10-2-4-14(21(16)24)13-25(19)23/h6-7,12,14,16,19,21H,2-5,8-11,13H2,1H3/t14-,16+,19+,21-/m0/s1
InChIKeyOBPAMGODNGEKDE-SSOMFZRPSA-N
MW380.49 g/mol
LogP3.43
Rot. Bonds1

About (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one

(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one (PubChem CID 155556068) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one.

Molecular Properties

Compound Name(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one
PubChem CID155556068
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one
SMILESCOc1ccc2c(=O)c3c(oc2c1)N1C[C@@H]2CCCN4CCC[C@@H]([C@H]24)[C@H]1CC3
InChIInChI=1S/C23H28N2O3/c1-27-15-6-7-17-20(12-15)28-23-18(22(17)26)8-9-19-16-5-3-11-24-10-2-4-14(21(16)24)13-25(19)23/h6-7,12,14,16,19,21H,2-5,8-11,13H2,1H3/t14-,16+,19+,21-/m0/s1
InChIKeyOBPAMGODNGEKDE-SSOMFZRPSA-N
XLogP3.43
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one?
The IUPAC name of (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one (CID 155556068) is (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one.
What is the SMILES notation for (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one?
The canonical SMILES for (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one is COc1ccc2c(=O)c3c(oc2c1)N1C[C@@H]2CCCN4CCC[C@@H]([C@H]24)[C@H]1CC3.
What is the InChIKey of (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one?
The InChIKey is OBPAMGODNGEKDE-SSOMFZRPSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-15-6-7-17-20(12-15)28-23-18(22(17)26)8-9-19-16-5-3-11-24-10-2-4-14(21(16)24)13-25(19)23/h6-7,12,14,16,19,21H,2-5,8-11,13H2,1H3/t14-,16+,19+,21-/m0/s1.
What are the key properties of (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one?
(1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one has a molecular weight of 380.49 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,17S,25S)-10-methoxy-13-oxa-15,21-diazahexacyclo[15.7.1.02,15.05,14.07,12.021,25]pentacosa-5(14),7(12),8,10-tetraen-6-one is sourced from PubChem (CID 155556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).