(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C18H23N3O6 — CID 71592911

IUPAC(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCO4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C18H23N3O6/c1-10-4-6-27-13-9-20-8-12(17(24)19-7-11-3-2-5-26-11)15(22)16(23)14(20)18(25)21(10)13/h8,10-11,13,23H,2-7,9H2,1H3,(H,19,24)/t10-,11?,13+/m1/s1
InChIKeyXIMFLEGUCUOBSV-XEEJXUNPSA-N
MW377.40 g/mol
LogP0.05
Rot. Bonds3

About (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 71592911) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

Compound Name(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
PubChem CID71592911
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCO4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C18H23N3O6/c1-10-4-6-27-13-9-20-8-12(17(24)19-7-11-3-2-5-26-11)15(22)16(23)14(20)18(25)21(10)13/h8,10-11,13,23H,2-7,9H2,1H3,(H,19,24)/t10-,11?,13+/m1/s1
InChIKeyXIMFLEGUCUOBSV-XEEJXUNPSA-N
XLogP0.05
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,7R)-N-(cyclohexylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592022
(3S,7R)-N-(furan-3-ylmethyl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71592941
(7R)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 122696193
(3S)-N-[(3,5-difluoro-4-pyridinyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 167013504
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150
(3S,7R)-7-deuterio-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 71471319
(3R,6S)-10-hydroxy-6-methyl-8,11-dioxo-N-(pyridazin-4-ylmethyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 163204720
(7R)-11-chloro-7,13-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 144892113
(2E)-N-[(2,4-difluorophenyl)methyl]-2-hydroxyimino-2-[(9S,13R)-4-hydroxy-13-methyl-2-oxo-10-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-3,5-dien-5-yl]acetamide
CID 146558397
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
(3S,7R)-11-chloro-13-ethyl-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 58067101
4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132441

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The IUPAC name of (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 71592911) is (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.
What is the SMILES notation for (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The canonical SMILES for (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCO4)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
The InChIKey is XIMFLEGUCUOBSV-XEEJXUNPSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-10-4-6-27-13-9-20-8-12(17(24)19-7-11-3-2-5-26-11)15(22)16(23)14(20)18(25)21(10)13/h8,10-11,13,23H,2-7,9H2,1H3,(H,19,24)/t10-,11?,13+/m1/s1.
What are the key properties of (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?
(3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-11-hydroxy-7-methyl-9,12-dioxo-N-(oxolan-2-ylmethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 71592911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).