(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione

C28H32ClN7O4 — CID 131912096

IUPAC(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1ccc(cc1Cl)C(=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)10-5-11-40-25-9-8-19(13-22(25)29)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
InChIKeyKJPANMXRKUVXQE-ZTCOLXNVSA-N
MW566.06 g/mol
LogP1.56
Rot. Bonds2

About (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione

(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione (PubChem CID 131912096) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione.

Molecular Properties

Compound Name(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione
PubChem CID131912096
Molecular FormulaC28H32ClN7O4
Molecular Weight566.06 g/mol
Exact Mass565.22
IUPAC Name(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione
SMILESCN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1ccc(cc1Cl)C(=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)10-5-11-40-25-9-8-19(13-22(25)29)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
InChIKeyKJPANMXRKUVXQE-ZTCOLXNVSA-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 (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione?
The IUPAC name of (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione (CID 131912096) is (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione.
What is the SMILES notation for (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione?
The canonical SMILES for (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione is CN1C[C@@H]2C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn(nn1)CCCOc1ccc(cc1Cl)C(=O)N2.
What is the InChIKey of (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione?
The InChIKey is KJPANMXRKUVXQE-ZTCOLXNVSA-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)10-5-11-40-25-9-8-19(13-22(25)29)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 (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione?
(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-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 (4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptazatetracyclo[20.2.2.14,7.114,17]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione is sourced from PubChem (CID 131912096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).