(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid

C23H25ClFN5O5 — CID 66975778

IUPAC(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](Cn2c(=O)[nH]c3nccnc3c2=O)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C23H25ClFN5O5/c1-23(2,3)16-11-29(22(33)34)9-13(18(35-16)12-4-5-14(24)15(25)8-12)10-30-20(31)17-19(28-21(30)32)27-7-6-26-17/h4-8,13,16,18H,9-11H2,1-3H3,(H,33,34)(H,27,28,32)/t13-,16?,18+/m1/s1
InChIKeyFZONEJQTJUQAIN-CYAFPOCWSA-N
MW505.93 g/mol
LogP3.05
Rot. Bonds3

About (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid

(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975778) has the molecular formula C23H25ClFN5O5 and a molecular weight of 505.93 g/mol. Its IUPAC name is (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66975778
Molecular FormulaC23H25ClFN5O5
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Name(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](Cn2c(=O)[nH]c3nccnc3c2=O)[C@H](c2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C23H25ClFN5O5/c1-23(2,3)16-11-29(22(33)34)9-13(18(35-16)12-4-5-14(24)15(25)8-12)10-30-20(31)17-19(28-21(30)32)27-7-6-26-17/h4-8,13,16,18H,9-11H2,1-3H3,(H,33,34)(H,27,28,32)/t13-,16?,18+/m1/s1
InChIKeyFZONEJQTJUQAIN-CYAFPOCWSA-N
XLogP3.05
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid (CID 66975778) is (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@H](Cn2c(=O)[nH]c3nccnc3c2=O)[C@H](c2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is FZONEJQTJUQAIN-CYAFPOCWSA-N. The full InChI is InChI=1S/C23H25ClFN5O5/c1-23(2,3)16-11-29(22(33)34)9-13(18(35-16)12-4-5-14(24)15(25)8-12)10-30-20(31)17-19(28-21(30)32)27-7-6-26-17/h4-8,13,16,18H,9-11H2,1-3H3,(H,33,34)(H,27,28,32)/t13-,16?,18+/m1/s1.
What are the key properties of (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid?
(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 505.93 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).