(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

C23H31N3O5 — CID 154566121

IUPAC(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)C1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-15-2-3-17-12-20(15)31-11-8-24-21(27)13-18-4-5-19(14-25-22(17)28)26(18)23(29)16-6-9-30-10-7-16/h2-3,12,16,18-19H,4-11,13-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyGFBVTLWPACCBBQ-RBUKOAKNSA-N
MW429.52 g/mol
LogP1.41
Rot. Bonds1

About (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione

(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (PubChem CID 154566121) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.

Molecular Properties

Compound Name(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
PubChem CID154566121
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione
SMILESCc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)C1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-15-2-3-17-12-20(15)31-11-8-24-21(27)13-18-4-5-19(14-25-22(17)28)26(18)23(29)16-6-9-30-10-7-16/h2-3,12,16,18-19H,4-11,13-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1
InChIKeyGFBVTLWPACCBBQ-RBUKOAKNSA-N
XLogP1.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The IUPAC name of (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione (CID 154566121) is (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione.
What is the SMILES notation for (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The canonical SMILES for (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)C1CCOCC1.
What is the InChIKey of (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
The InChIKey is GFBVTLWPACCBBQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-2-3-17-12-20(15)31-11-8-24-21(27)13-18-4-5-19(14-25-22(17)28)26(18)23(29)16-6-9-30-10-7-16/h2-3,12,16,18-19H,4-11,13-14H2,1H3,(H,24,27)(H,25,28)/t18-,19+/m0/s1.
What are the key properties of (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione?
(5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione has a molecular weight of 429.52 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-methyl-20-(oxane-4-carbonyl)-14-oxa-3,11,20-triazatricyclo[13.3.1.15,8]icosa-1(19),15,17-triene-2,10-dione is sourced from PubChem (CID 154566121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).