(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone

C24H33N7O4 — CID 131911582

IUPAC(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C24H33N7O4/c1-15(2)21-24(35)26-16(3)22(33)25-13-18-14-31(30-29-18)11-7-10-20(32)27-19(23(34)28-21)12-17-8-5-4-6-9-17/h4-6,8-9,14-16,19,21H,7,10-13H2,1-3H3,(H,25,33)(H,26,35)(H,27,32)(H,28,34)/t16-,19-,21+/m1/s1
InChIKeyZPBDKNNQTLTJCW-BSIFCXSSSA-N
MW483.57 g/mol
LogP0.06
Rot. Bonds3

About (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone

(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone (PubChem CID 131911582) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone.

Molecular Properties

Compound Name(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
PubChem CID131911582
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C24H33N7O4/c1-15(2)21-24(35)26-16(3)22(33)25-13-18-14-31(30-29-18)11-7-10-20(32)27-19(23(34)28-21)12-17-8-5-4-6-9-17/h4-6,8-9,14-16,19,21H,7,10-13H2,1-3H3,(H,25,33)(H,26,35)(H,27,32)(H,28,34)/t16-,19-,21+/m1/s1
InChIKeyZPBDKNNQTLTJCW-BSIFCXSSSA-N
XLogP0.06
TPSA147.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone with MolForge

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Related Compounds

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(7R,10S,13S,16S)-16-benzyl-10-ethyl-13-[(1R)-1-hydroxyethyl]-7-(2-methylpropyl)-1,6,9,12,15,18,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-5,8,11,14,17-pentone
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(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
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(14R,17R)-8-chloro-17-methyl-14-propan-2-yl-5-oxa-1,13,16,19,22,23-hexazatricyclo[19.2.1.06,11]tetracosa-6(11),7,9,21(24),22-pentaene-12,15,18-trione
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CID 163114463

Frequently Asked Questions

What is the IUPAC name of (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?
The IUPAC name of (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone (CID 131911582) is (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone.
What is the SMILES notation for (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?
The canonical SMILES for (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone is CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?
The InChIKey is ZPBDKNNQTLTJCW-BSIFCXSSSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-15(2)21-24(35)26-16(3)22(33)25-13-18-14-31(30-29-18)11-7-10-20(32)27-19(23(34)28-21)12-17-8-5-4-6-9-17/h4-6,8-9,14-16,19,21H,7,10-13H2,1-3H3,(H,25,33)(H,26,35)(H,27,32)(H,28,34)/t16-,19-,21+/m1/s1.
What are the key properties of (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone?
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone has a molecular weight of 483.57 g/mol, XLogP of 0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone is sourced from PubChem (CID 131911582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).