(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione

C30H40ClF2N3O4 — CID 146493129

IUPAC(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CC(F)C(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@H](C3COC3)C2=O)NC12CC/C=C\CCCCCC2
InChIInChI=1S/C30H40ClF2N3O4/c1-39-25-15-24(33)28(34-30(25)12-8-6-4-2-3-5-7-9-13-30)36-17-26(37)35(27(29(36)38)21-18-40-19-21)16-20-10-11-23(32)22(31)14-20/h4,6,10-11,14,21,24-25,27-28,34H,2-3,5,7-9,12-13,15-19H2,1H3/b6-4-/t24?,25?,27-,28?,30?/m1/s1
InChIKeyYLSWPHSBHQMQIU-GWNCNKJJSA-N
MW580.12 g/mol
LogP4.77
Rot. Bonds5

About (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione

(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146493129) has the molecular formula C30H40ClF2N3O4 and a molecular weight of 580.12 g/mol. Its IUPAC name is (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146493129
Molecular FormulaC30H40ClF2N3O4
Molecular Weight580.12 g/mol
Exact Mass579.27
IUPAC Name(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CC(F)C(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@H](C3COC3)C2=O)NC12CC/C=C\CCCCCC2
InChIInChI=1S/C30H40ClF2N3O4/c1-39-25-15-24(33)28(34-30(25)12-8-6-4-2-3-5-7-9-13-30)36-17-26(37)35(27(29(36)38)21-18-40-19-21)16-20-10-11-23(32)22(31)14-20/h4,6,10-11,14,21,24-25,27-28,34H,2-3,5,7-9,12-13,15-19H2,1H3/b6-4-/t24?,25?,27-,28?,30?/m1/s1
InChIKeyYLSWPHSBHQMQIU-GWNCNKJJSA-N
XLogP4.77
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.12
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146493129) is (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CC(F)C(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@H](C3COC3)C2=O)NC12CC/C=C\CCCCCC2.
What is the InChIKey of (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is YLSWPHSBHQMQIU-GWNCNKJJSA-N. The full InChI is InChI=1S/C30H40ClF2N3O4/c1-39-25-15-24(33)28(34-30(25)12-8-6-4-2-3-5-7-9-13-30)36-17-26(37)35(27(29(36)38)21-18-40-19-21)16-20-10-11-23(32)22(31)14-20/h4,6,10-11,14,21,24-25,27-28,34H,2-3,5,7-9,12-13,15-19H2,1H3/b6-4-/t24?,25?,27-,28?,30?/m1/s1.
What are the key properties of (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione?
(3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 580.12 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3-chloro-4-fluorophenyl)methyl]-1-[(9Z)-3-fluoro-5-methoxy-1-azaspiro[5.10]hexadec-9-en-2-yl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146493129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).