(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide

C20H21N3O3 — CID 75529028

IUPAC(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide
SMILESO=C(NCc1ccccc1)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C20H21N3O3/c24-19(21-12-15-6-2-1-3-7-15)22-11-10-17-14-26-20(25)23(17)18-9-5-4-8-16(18)13-22/h1-9,17H,10-14H2,(H,21,24)/t17-/m0/s1
InChIKeyOHDFARQTUAAMRL-KRWDZBQOSA-N
MW351.41 g/mol
LogP3.13
Rot. Bonds2

About (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide

(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide (PubChem CID 75529028) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide
PubChem CID75529028
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide
SMILESO=C(NCc1ccccc1)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C20H21N3O3/c24-19(21-12-15-6-2-1-3-7-15)22-11-10-17-14-26-20(25)23(17)18-9-5-4-8-16(18)13-22/h1-9,17H,10-14H2,(H,21,24)/t17-/m0/s1
InChIKeyOHDFARQTUAAMRL-KRWDZBQOSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide with MolForge

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Related Compounds

9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162805953
(6S)-9-acetyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529006
4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid
CID 75529027
(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529038
(6S)-9-[2-(4-methoxyphenyl)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529012
9-(cyclopropylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792616
N-benzyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 71192982
(6S)-14-fluoro-3-oxo-N-propan-2-yl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-triene-9-carboxamide
CID 75529080
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
(6S)-9-acetyl-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529047
9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792707

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide?
The IUPAC name of (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide (CID 75529028) is (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide.
What is the SMILES notation for (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide?
The canonical SMILES for (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide is O=C(NCc1ccccc1)N1CC[C@H]2COC(=O)N2c2ccccc2C1.
What is the InChIKey of (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide?
The InChIKey is OHDFARQTUAAMRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(21-12-15-6-2-1-3-7-15)22-11-10-17-14-26-20(25)23(17)18-9-5-4-8-16(18)13-22/h1-9,17H,10-14H2,(H,21,24)/t17-/m0/s1.
What are the key properties of (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide?
(6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-triene-9-carboxamide is sourced from PubChem (CID 75529028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).