N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide

C20H21BrN2O2 — CID 25113798

IUPACN-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide
SMILESCC(=O)N[C@H]1CCN2c3ccc(Br)cc3Oc3cccc(C)c3[C@@H]2C1
InChIInChI=1S/C20H21BrN2O2/c1-12-4-3-5-18-20(12)17-11-15(22-13(2)24)8-9-23(17)16-7-6-14(21)10-19(16)25-18/h3-7,10,15,17H,8-9,11H2,1-2H3,(H,22,24)/t15-,17-/m0/s1
InChIKeyMQDIPJAAQUCNIP-RDJZCZTQSA-N
MW401.30 g/mol
LogP4.71
Rot. Bonds1

About N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide

N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide (PubChem CID 25113798) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide
PubChem CID25113798
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC NameN-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide
SMILESCC(=O)N[C@H]1CCN2c3ccc(Br)cc3Oc3cccc(C)c3[C@@H]2C1
InChIInChI=1S/C20H21BrN2O2/c1-12-4-3-5-18-20(12)17-11-15(22-13(2)24)8-9-23(17)16-7-6-14(21)10-19(16)25-18/h3-7,10,15,17H,8-9,11H2,1-2H3,(H,22,24)/t15-,17-/m0/s1
InChIKeyMQDIPJAAQUCNIP-RDJZCZTQSA-N
XLogP4.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide with MolForge

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Related Compounds

N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),3,8,10,12,16,18-heptaen-5-one
CID 66999647
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
N-[(5R,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086773
N-[(5S,7R)-9,14-dimethyl-17-pyrimidin-2-yl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086774
N-[1-[(2-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 112553604
N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 165396334
N-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 9424299
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 113402341
N-[(2S,4S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 102416693
N-(2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)furan-2-carboxamide
CID 3496154
N-[1-(4-bromo-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 115770342

Frequently Asked Questions

What is the IUPAC name of N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide?
The IUPAC name of N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide (CID 25113798) is N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide.
What is the SMILES notation for N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide?
The canonical SMILES for N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide is CC(=O)N[C@H]1CCN2c3ccc(Br)cc3Oc3cccc(C)c3[C@@H]2C1.
What is the InChIKey of N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide?
The InChIKey is MQDIPJAAQUCNIP-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-12-4-3-5-18-20(12)17-11-15(22-13(2)24)8-9-23(17)16-7-6-14(21)10-19(16)25-18/h3-7,10,15,17H,8-9,11H2,1-2H3,(H,22,24)/t15-,17-/m0/s1.
What are the key properties of N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide?
N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide has a molecular weight of 401.30 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,7S)-17-bromo-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]acetamide is sourced from PubChem (CID 25113798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).