N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide

C27H37N3O3 — CID 165423255

IUPACN-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCCC(c2ccccc2)CCN(C)Cc2cc(C)ccc2OCC1
InChIInChI=1S/C27H37N3O3/c1-21-11-12-26-25(18-21)20-29(3)15-13-24(23-8-5-4-6-9-23)10-7-14-30(16-17-33-26)27(32)19-28-22(2)31/h4-6,8-9,11-12,18,24H,7,10,13-17,19-20H2,1-3H3,(H,28,31)
InChIKeyKAJPYZRATGKKRY-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.74
Rot. Bonds3

About N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide

N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide (PubChem CID 165423255) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide
PubChem CID165423255
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCCC(c2ccccc2)CCN(C)Cc2cc(C)ccc2OCC1
InChIInChI=1S/C27H37N3O3/c1-21-11-12-26-25(18-21)20-29(3)15-13-24(23-8-5-4-6-9-23)10-7-14-30(16-17-33-26)27(32)19-28-22(2)31/h4-6,8-9,11-12,18,24H,7,10,13-17,19-20H2,1-3H3,(H,28,31)
InChIKeyKAJPYZRATGKKRY-UHFFFAOYSA-N
XLogP3.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)-1-methylpyridin-2-one
CID 165419009
methyl 5-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl)pyrazine-2-carboxylate
CID 165421598
N,N,12,16-tetramethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-sulfonamide
CID 165422987
1-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 165421222
N-[2-oxo-2-[(4R)-4-phenylazepan-1-yl]ethyl]furan-3-carboxamide
CID 95180599
N-[2-[4-(4-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 60712509
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
[2-[(3R)-3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]urea
CID 99971911
7-methyl-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917408
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 167867977
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253

Frequently Asked Questions

What is the IUPAC name of N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide?
The IUPAC name of N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide (CID 165423255) is N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCCC(c2ccccc2)CCN(C)Cc2cc(C)ccc2OCC1.
What is the InChIKey of N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide?
The InChIKey is KAJPYZRATGKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-21-11-12-26-25(18-21)20-29(3)15-13-24(23-8-5-4-6-9-23)10-7-14-30(16-17-33-26)27(32)19-28-22(2)31/h4-6,8-9,11-12,18,24H,7,10,13-17,19-20H2,1-3H3,(H,28,31).
What are the key properties of N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide?
N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide has a molecular weight of 451.61 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(12,16-dimethyl-9-phenyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-5-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 165423255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).