(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

C21H30FN3O4 — CID 146065785

IUPAC(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O
InChIInChI=1S/C21H30FN3O4/c1-15(2)28-10-3-8-23-19(26)18-13-25(12-16-4-6-17(22)7-5-16)14-21(18)20(27)24-9-11-29-21/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1
InChIKeySRXYPAHENAEZEF-WIYYLYMNSA-N
MW407.49 g/mol
LogP1.07
Rot. Bonds8

About (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (PubChem CID 146065785) has the molecular formula C21H30FN3O4 and a molecular weight of 407.49 g/mol. Its IUPAC name is (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
PubChem CID146065785
Molecular FormulaC21H30FN3O4
Molecular Weight407.49 g/mol
Exact Mass407.22
IUPAC Name(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESCC(C)OCCCNC(=O)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O
InChIInChI=1S/C21H30FN3O4/c1-15(2)28-10-3-8-23-19(26)18-13-25(12-16-4-6-17(22)7-5-16)14-21(18)20(27)24-9-11-29-21/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1
InChIKeySRXYPAHENAEZEF-WIYYLYMNSA-N
XLogP1.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (CID 146065785) is (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is CC(C)OCCCNC(=O)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O.
What is the InChIKey of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The InChIKey is SRXYPAHENAEZEF-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H30FN3O4/c1-15(2)28-10-3-8-23-19(26)18-13-25(12-16-4-6-17(22)7-5-16)14-21(18)20(27)24-9-11-29-21/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,21-/m1/s1.
What are the key properties of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-propan-2-yloxypropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 146065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).