(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

C28H27N3O5 — CID 126542296

IUPAC(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cn2c(c(Oc3ccccc3)c1=O)C(=O)N1[C@@H](C2)OC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C28H27N3O5/c32-25-21(27(33)29-14-18-8-3-1-4-9-18)15-30-16-23-31(22-13-7-10-19(22)17-35-23)28(34)24(30)26(25)36-20-11-5-2-6-12-20/h1-6,8-9,11-12,15,19,22-23H,7,10,13-14,16-17H2,(H,29,33)/t19-,22-,23+/m0/s1
InChIKeyYLAVJBYPQYKAID-AJSBUHFISA-N
MW485.54 g/mol
LogP3.55
Rot. Bonds5

About (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide

(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (PubChem CID 126542296) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
PubChem CID126542296
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cn2c(c(Oc3ccccc3)c1=O)C(=O)N1[C@@H](C2)OC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C28H27N3O5/c32-25-21(27(33)29-14-18-8-3-1-4-9-18)15-30-16-23-31(22-13-7-10-19(22)17-35-23)28(34)24(30)26(25)36-20-11-5-2-6-12-20/h1-6,8-9,11-12,15,19,22-23H,7,10,13-14,16-17H2,(H,29,33)/t19-,22-,23+/m0/s1
InChIKeyYLAVJBYPQYKAID-AJSBUHFISA-N
XLogP3.55
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide with MolForge

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Related Compounds

(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
CID 161432776
(1R,15R)-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]-6,9-dioxo-7-phosphanyloxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide
CID 130276740
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 66594359
N-[(4-fluorophenyl)methyl]-9,12-dioxo-11-phenoxy-4-propan-2-yl-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71598084
(3R,6S)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-(phenylmethoxymethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67493971
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(3R,7R)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 161232602
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-9,12-dioxo-11-phenoxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71597605
(3S,7S)-N-benzyl-4,7-dimethyl-9,12-dioxo-11-phosphanyloxy-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide;ethane
CID 161232599
(3R,6S)-6-benzyl-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 54713656
(11S)-3,6-dioxo-5-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 90328177

Frequently Asked Questions

What is the IUPAC name of (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The IUPAC name of (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide (CID 126542296) is (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide.
What is the SMILES notation for (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The canonical SMILES for (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is O=C(NCc1ccccc1)c1cn2c(c(Oc3ccccc3)c1=O)C(=O)N1[C@@H](C2)OC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
The InChIKey is YLAVJBYPQYKAID-AJSBUHFISA-N. The full InChI is InChI=1S/C28H27N3O5/c32-25-21(27(33)29-14-18-8-3-1-4-9-18)15-30-16-23-31(22-13-7-10-19(22)17-35-23)28(34)24(30)26(25)36-20-11-5-2-6-12-20/h1-6,8-9,11-12,15,19,22-23H,7,10,13-14,16-17H2,(H,29,33)/t19-,22-,23+/m0/s1.
What are the key properties of (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide?
(1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S,15R)-N-benzyl-6,9-dioxo-7-phenoxy-17-oxa-3,10-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-4,7-diene-5-carboxamide is sourced from PubChem (CID 126542296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).