N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide

C28H32N2O2 — CID 11327829

IUPACN-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1
InChIInChI=1S/C28H32N2O2/c31-26-22-13-12-21(29-27(32)20-9-2-1-3-10-20)17-24(22)28-14-5-4-11-23(28)25(26)30(16-15-28)18-19-7-6-8-19/h1-3,9-10,12-13,17,19,23,25H,4-8,11,14-16,18H2,(H,29,32)/t23-,25-,28+/m0/s1
InChIKeyHMZOMKWKBKHNRX-YRLRHBCXSA-N
MW428.58 g/mol
LogP5.44
Rot. Bonds4

About N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide

N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide (PubChem CID 11327829) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide
PubChem CID11327829
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC NameN-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1
InChIInChI=1S/C28H32N2O2/c31-26-22-13-12-21(29-27(32)20-9-2-1-3-10-20)17-24(22)28-14-5-4-11-23(28)25(26)30(16-15-28)18-19-7-6-8-19/h1-3,9-10,12-13,17,19,23,25H,4-8,11,14-16,18H2,(H,29,32)/t23-,25-,28+/m0/s1
InChIKeyHMZOMKWKBKHNRX-YRLRHBCXSA-N
XLogP5.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide?
The IUPAC name of N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide (CID 11327829) is N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide.
What is the SMILES notation for N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide?
The canonical SMILES for N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide is O=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1.
What is the InChIKey of N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide?
The InChIKey is HMZOMKWKBKHNRX-YRLRHBCXSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-26-22-13-12-21(29-27(32)20-9-2-1-3-10-20)17-24(22)28-14-5-4-11-23(28)25(26)30(16-15-28)18-19-7-6-8-19/h1-3,9-10,12-13,17,19,23,25H,4-8,11,14-16,18H2,(H,29,32)/t23-,25-,28+/m0/s1.
What are the key properties of N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide?
N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,9S,10R)-17-(cyclobutylmethyl)-8-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]benzamide is sourced from PubChem (CID 11327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).