(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

C20H27N3O5 — CID 118592022

IUPAC(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
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCCC4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H27N3O5/c1-12-7-8-28-15-11-22-10-14(17(24)18(25)16(22)20(27)23(12)15)19(26)21-9-13-5-3-2-4-6-13/h10,12-13,15,25H,2-9,11H2,1H3,(H,21,26)/t12-,15+/m1/s1
InChIKeyCLWKRSLVQMLGTA-DOMZBBRYSA-N
MW389.45 g/mol
LogP1.45
Rot. Bonds3

About (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

(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 (PubChem CID 118592022) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118592022
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(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
SMILESC[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCCC4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C20H27N3O5/c1-12-7-8-28-15-11-22-10-14(17(24)18(25)16(22)20(27)23(12)15)19(26)21-9-13-5-3-2-4-6-13/h10,12-13,15,25H,2-9,11H2,1H3,(H,21,26)/t12-,15+/m1/s1
InChIKeyCLWKRSLVQMLGTA-DOMZBBRYSA-N
XLogP1.45
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(4R,12aS)-N-[(2,4-Difluorophenyl)methyl]-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide sodium salt
CID 67179015
(3S,7R)-N-(1,3-benzothiazol-2-yl)-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 118592027
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCC4CCCCC4)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (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?
The InChIKey is CLWKRSLVQMLGTA-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-12-7-8-28-15-11-22-10-14(17(24)18(25)16(22)20(27)23(12)15)19(26)21-9-13-5-3-2-4-6-13/h10,12-13,15,25H,2-9,11H2,1H3,(H,21,26)/t12-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.45 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118592022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).