(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one

C20H28N2O2 — CID 10853748

IUPAC(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one
SMILESC[C@]12Cc3cnoc3C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-10-12-11-21-24-17(12)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)22-20/h11,13-16H,3-10H2,1-2H3,(H,22,23)/t13-,14-,15+,16+,19+,20+/m1/s1
InChIKeyNZLFSAPVHWPSNC-JGCABRRYSA-N
MW328.46 g/mol
LogP3.50
Rot. Bonds

About (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one

(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one (PubChem CID 10853748) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one.

Molecular Properties

Compound Name(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one
PubChem CID10853748
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one
SMILESC[C@]12Cc3cnoc3C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIInChI=1S/C20H28N2O2/c1-19-10-12-11-21-24-17(12)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)22-20/h11,13-16H,3-10H2,1-2H3,(H,22,23)/t13-,14-,15+,16+,19+,20+/m1/s1
InChIKeyNZLFSAPVHWPSNC-JGCABRRYSA-N
XLogP3.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one?
The IUPAC name of (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one (CID 10853748) is (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one.
What is the SMILES notation for (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one?
The canonical SMILES for (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one is C[C@]12Cc3cnoc3C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12.
What is the InChIKey of (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one?
The InChIKey is NZLFSAPVHWPSNC-JGCABRRYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-19-10-12-11-21-24-17(12)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)22-20/h11,13-16H,3-10H2,1-2H3,(H,22,23)/t13-,14-,15+,16+,19+,20+/m1/s1.
What are the key properties of (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one?
(1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one has a molecular weight of 328.46 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,13R,14S,19S)-2,19-dimethyl-7-oxa-6,18-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-4(8),5-dien-17-one is sourced from PubChem (CID 10853748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).