(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid

C24H33ClFN4O5+ — CID 87261023

IUPAC(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid
SMILESC[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CC[N+]1(C(=O)O)c1cc(F)c(C(N)=O)cc1Cl
InChIInChI=1S/C24H32ClFN4O5/c1-15-13-29(8-2-7-28-9-6-24(4-5-24)20(31)14-28)21(32)3-10-30(15,23(34)35)19-12-18(26)16(22(27)33)11-17(19)25/h11-12,15,20,31H,2-10,13-14H2,1H3,(H2-,27,33,34,35)/p+1/t15-,20-,30?/m1/s1
InChIKeyRDIMXKOKPBOOPZ-DNIIYFCVSA-O
MW512.00 g/mol
LogP2.42
Rot. Bonds6

About (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid

(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid (PubChem CID 87261023) has the molecular formula C24H33ClFN4O5+ and a molecular weight of 512.00 g/mol. Its IUPAC name is (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid
PubChem CID87261023
Molecular FormulaC24H33ClFN4O5+
Molecular Weight512.00 g/mol
Exact Mass511.21
IUPAC Name(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid
SMILESC[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CC[N+]1(C(=O)O)c1cc(F)c(C(N)=O)cc1Cl
InChIInChI=1S/C24H32ClFN4O5/c1-15-13-29(8-2-7-28-9-6-24(4-5-24)20(31)14-28)21(32)3-10-30(15,23(34)35)19-12-18(26)16(22(27)33)11-17(19)25/h11-12,15,20,31H,2-10,13-14H2,1H3,(H2-,27,33,34,35)/p+1/t15-,20-,30?/m1/s1
InChIKeyRDIMXKOKPBOOPZ-DNIIYFCVSA-O
XLogP2.42
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid (CID 87261023) is (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid is C[C@@H]1CN(CCCN2CCC3(CC3)[C@H](O)C2)C(=O)CC[N+]1(C(=O)O)c1cc(F)c(C(N)=O)cc1Cl.
What is the InChIKey of (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid?
The InChIKey is RDIMXKOKPBOOPZ-DNIIYFCVSA-O. The full InChI is InChI=1S/C24H32ClFN4O5/c1-15-13-29(8-2-7-28-9-6-24(4-5-24)20(31)14-28)21(32)3-10-30(15,23(34)35)19-12-18(26)16(22(27)33)11-17(19)25/h11-12,15,20,31H,2-10,13-14H2,1H3,(H2-,27,33,34,35)/p+1/t15-,20-,30?/m1/s1.
What are the key properties of (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid?
(2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid has a molecular weight of 512.00 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-carbamoyl-2-chloro-5-fluorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-5-oxo-1,4-diazepan-1-ium-1-carboxylic acid is sourced from PubChem (CID 87261023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).