(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione

C28H32ClN7O4 — CID 131899310

IUPAC(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1cc(Cl)ccc1C(=O)N2
InChIInChI=1S/C28H32ClN7O4/c1-35-16-20-14-24(35)28(39)32-23(12-18-6-3-2-4-7-18)27(38)30-15-21-17-36(34-33-21)10-5-11-40-25-13-19(29)8-9-22(25)26(37)31-20/h2-4,6-9,13,17,20,23-24H,5,10-12,14-16H2,1H3,(H,30,38)(H,31,37)(H,32,39)/t20-,23-,24-/m0/s1
InChIKeyKQVJWGQTDUVMCH-OYDLWJJNSA-N
MW566.06 g/mol
LogP1.56
Rot. Bonds2

About (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione

(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione (PubChem CID 131899310) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione.

Molecular Properties

Compound Name(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione
PubChem CID131899310
Molecular FormulaC28H32ClN7O4
Molecular Weight566.06 g/mol
Exact Mass565.22
IUPAC Name(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1cc(Cl)ccc1C(=O)N2
InChIInChI=1S/C28H32ClN7O4/c1-35-16-20-14-24(35)28(39)32-23(12-18-6-3-2-4-7-18)27(38)30-15-21-17-36(34-33-21)10-5-11-40-25-13-19(29)8-9-22(25)26(37)31-20/h2-4,6-9,13,17,20,23-24H,5,10-12,14-16H2,1H3,(H,30,38)(H,31,37)(H,32,39)/t20-,23-,24-/m0/s1
InChIKeyKQVJWGQTDUVMCH-OYDLWJJNSA-N
XLogP1.56
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione?
The IUPAC name of (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione (CID 131899310) is (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione.
What is the SMILES notation for (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione?
The canonical SMILES for (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione is CN1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1cc(Cl)ccc1C(=O)N2.
What is the InChIKey of (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione?
The InChIKey is KQVJWGQTDUVMCH-OYDLWJJNSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-35-16-20-14-24(35)28(39)32-23(12-18-6-3-2-4-7-18)27(38)30-15-21-17-36(34-33-21)10-5-11-40-25-13-19(29)8-9-22(25)26(37)31-20/h2-4,6-9,13,17,20,23-24H,5,10-12,14-16H2,1H3,(H,30,38)(H,31,37)(H,32,39)/t20-,23-,24-/m0/s1.
What are the key properties of (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione?
(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione has a molecular weight of 566.06 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione is sourced from PubChem (CID 131899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).