(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one

C22H27N3O4 — CID 110063473

IUPAC(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
SMILESCc1ncoc1C(=O)N1CC[C@H]2NC(=O)c3ccccc3OCCCCC[C@H]2C1
InChIInChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-11-10-18-16(13-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)24-18/h4-5,8-9,14,16,18H,2-3,6-7,10-13H2,1H3,(H,24,26)/t16-,18+/m0/s1
InChIKeyHDJFAKKSZKUTMK-FUHWJXTLSA-N
MW397.48 g/mol
LogP3.20
Rot. Bonds1

About (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one

(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one (PubChem CID 110063473) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one.

Molecular Properties

Compound Name(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
PubChem CID110063473
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
SMILESCc1ncoc1C(=O)N1CC[C@H]2NC(=O)c3ccccc3OCCCCC[C@H]2C1
InChIInChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-11-10-18-16(13-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)24-18/h4-5,8-9,14,16,18H,2-3,6-7,10-13H2,1H3,(H,24,26)/t16-,18+/m0/s1
InChIKeyHDJFAKKSZKUTMK-FUHWJXTLSA-N
XLogP3.20
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The IUPAC name of (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one (CID 110063473) is (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one.
What is the SMILES notation for (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The canonical SMILES for (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one is Cc1ncoc1C(=O)N1CC[C@H]2NC(=O)c3ccccc3OCCCCC[C@H]2C1.
What is the InChIKey of (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
The InChIKey is HDJFAKKSZKUTMK-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-20(29-14-23-15)22(27)25-11-10-18-16(13-25)7-3-2-6-12-28-19-9-5-4-8-17(19)21(26)24-18/h4-5,8-9,14,16,18H,2-3,6-7,10-13H2,1H3,(H,24,26)/t16-,18+/m0/s1.
What are the key properties of (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one?
(1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one has a molecular weight of 397.48 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-18-(4-methyl-1,3-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one is sourced from PubChem (CID 110063473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).