(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one

C22H24N2O4 — CID 12047365

IUPAC(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one
SMILESCC(=O)N1c2ccccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13
InChIInChI=1S/C22H24N2O4/c1-12(25)24-16-6-4-3-5-15(16)22-7-8-23(2)18(22)9-13-14(20(22)24)10-27-17-11-28-21(26)19(13)17/h3-6,13-14,18,20H,7-11H2,1-2H3/t13-,14-,18+,20+,22-/m1/s1
InChIKeyBCWMOGHIDAOVSN-YIULJTKISA-N
MW380.44 g/mol
LogP1.84
Rot. Bonds

About (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one

(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one (PubChem CID 12047365) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one.

Molecular Properties

Compound Name(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one
PubChem CID12047365
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one
SMILESCC(=O)N1c2ccccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13
InChIInChI=1S/C22H24N2O4/c1-12(25)24-16-6-4-3-5-15(16)22-7-8-23(2)18(22)9-13-14(20(22)24)10-27-17-11-28-21(26)19(13)17/h3-6,13-14,18,20H,7-11H2,1-2H3/t13-,14-,18+,20+,22-/m1/s1
InChIKeyBCWMOGHIDAOVSN-YIULJTKISA-N
XLogP1.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one?
The IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one (CID 12047365) is (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one.
What is the SMILES notation for (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one?
The canonical SMILES for (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one is CC(=O)N1c2ccccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13.
What is the InChIKey of (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one?
The InChIKey is BCWMOGHIDAOVSN-YIULJTKISA-N. The full InChI is InChI=1S/C22H24N2O4/c1-12(25)24-16-6-4-3-5-15(16)22-7-8-23(2)18(22)9-13-14(20(22)24)10-27-17-11-28-21(26)19(13)17/h3-6,13-14,18,20H,7-11H2,1-2H3/t13-,14-,18+,20+,22-/m1/s1.
What are the key properties of (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one?
(1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one has a molecular weight of 380.44 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R,15R,16S)-17-acetyl-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18,20,22-tetraen-9-one is sourced from PubChem (CID 12047365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).