N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide

C24H25FN6O7 — CID 45381965

IUPACN-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C1
InChIInChI=1S/C24H25FN6O7/c1-9-6-31-17-12(5-24(19(31)10(2)37-9)21(34)27-23(36)28-22(24)35)4-14-16(29-38-18(14)15(17)25)20(33)30-7-13(8-30)26-11(3)32/h4,9-10,13,19H,5-8H2,1-3H3,(H,26,32)(H2,27,28,34,35,36)/t9-,10+,19-/m1/s1
InChIKeyOCFPRHXENHKVOI-KFTBIWSRSA-N
MW528.50 g/mol
LogP-0.18
Rot. Bonds2

About N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide

N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide (PubChem CID 45381965) has the molecular formula C24H25FN6O7 and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide
PubChem CID45381965
Molecular FormulaC24H25FN6O7
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC NameN-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(C(=O)c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C1
InChIInChI=1S/C24H25FN6O7/c1-9-6-31-17-12(5-24(19(31)10(2)37-9)21(34)27-23(36)28-22(24)35)4-14-16(29-38-18(14)15(17)25)20(33)30-7-13(8-30)26-11(3)32/h4,9-10,13,19H,5-8H2,1-3H3,(H,26,32)(H2,27,28,34,35,36)/t9-,10+,19-/m1/s1
InChIKeyOCFPRHXENHKVOI-KFTBIWSRSA-N
XLogP-0.18
TPSA163.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide (CID 45381965) is N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide is CC(=O)NC1CN(C(=O)c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C1.
What is the InChIKey of N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide?
The InChIKey is OCFPRHXENHKVOI-KFTBIWSRSA-N. The full InChI is InChI=1S/C24H25FN6O7/c1-9-6-31-17-12(5-24(19(31)10(2)37-9)21(34)27-23(36)28-22(24)35)4-14-16(29-38-18(14)15(17)25)20(33)30-7-13(8-30)26-11(3)32/h4,9-10,13,19H,5-8H2,1-3H3,(H,26,32)(H2,27,28,34,35,36)/t9-,10+,19-/m1/s1.
What are the key properties of N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide?
N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide has a molecular weight of 528.50 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-13'-carbonyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 45381965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).