(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one

C23H19NO3 — CID 124974677

IUPAC(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one
SMILESCc1cc2c(c(=O)n1Cc1ccccc1)C=C1COc3ccccc3[C@H]1O2
InChIInChI=1S/C23H19NO3/c1-15-11-21-19(23(25)24(15)13-16-7-3-2-4-8-16)12-17-14-26-20-10-6-5-9-18(20)22(17)27-21/h2-12,22H,13-14H2,1H3/t22-/m0/s1
InChIKeyKSJUKQUJHOXNBL-QFIPXVFZSA-N
MW357.41 g/mol
LogP4.11
Rot. Bonds2

About (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one

(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one (PubChem CID 124974677) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one.

Molecular Properties

Compound Name(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one
PubChem CID124974677
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one
SMILESCc1cc2c(c(=O)n1Cc1ccccc1)C=C1COc3ccccc3[C@H]1O2
InChIInChI=1S/C23H19NO3/c1-15-11-21-19(23(25)24(15)13-16-7-3-2-4-8-16)12-17-14-26-20-10-6-5-9-18(20)22(17)27-21/h2-12,22H,13-14H2,1H3/t22-/m0/s1
InChIKeyKSJUKQUJHOXNBL-QFIPXVFZSA-N
XLogP4.11
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one?
The IUPAC name of (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one (CID 124974677) is (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one.
What is the SMILES notation for (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one?
The canonical SMILES for (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one is Cc1cc2c(c(=O)n1Cc1ccccc1)C=C1COc3ccccc3[C@H]1O2.
What is the InChIKey of (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one?
The InChIKey is KSJUKQUJHOXNBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19NO3/c1-15-11-21-19(23(25)24(15)13-16-7-3-2-4-8-16)12-17-14-26-20-10-6-5-9-18(20)22(17)27-21/h2-12,22H,13-14H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one?
(1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one has a molecular weight of 357.41 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-benzyl-15-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,10,12(17),15-hexaen-13-one is sourced from PubChem (CID 124974677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).