2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate

C21H26N2O4 — CID 45048938

IUPAC2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate
SMILESO.O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35
InChIInChI=1S/C21H24N2O3.H2O/c24-18(25)10-16-19-13-9-17-21(6-7-23(17)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22-20(19)21;/h1-5,13,16-17,19-20,22H,6-11H2,(H,24,25);1H2
InChIKeyRQVRFPABBVTMIO-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.42
Rot. Bonds2

About 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate

2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate (PubChem CID 45048938) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate.

Molecular Properties

Compound Name2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate
PubChem CID45048938
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate
SMILESO.O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35
InChIInChI=1S/C21H24N2O3.H2O/c24-18(25)10-16-19-13-9-17-21(6-7-23(17)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22-20(19)21;/h1-5,13,16-17,19-20,22H,6-11H2,(H,24,25);1H2
InChIKeyRQVRFPABBVTMIO-UHFFFAOYSA-N
XLogP1.42
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate?
The IUPAC name of 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate (CID 45048938) is 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate.
What is the SMILES notation for 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate?
The canonical SMILES for 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate is O.O=C(O)CC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35.
What is the InChIKey of 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate?
The InChIKey is RQVRFPABBVTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.H2O/c24-18(25)10-16-19-13-9-17-21(6-7-23(17)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22-20(19)21;/h1-5,13,16-17,19-20,22H,6-11H2,(H,24,25);1H2.
What are the key properties of 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate?
2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate has a molecular weight of 370.45 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-14-yl)acetic acid;hydrate is sourced from PubChem (CID 45048938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).