N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide

C29H30ClFN6O3 — CID 177162600

About N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide

N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide (PubChem CID 177162600) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
• PubChem CID: 177162600
• Molecular Formula: C29H30ClFN6O3
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.21
• IUPAC Name: N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
• SMILES: O=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCNCC1)[C@@H]1C[C@H]21)Nc1ccc(C2(F)CC2)cc1Cl
• InChI: InChI=1S/C29H30ClFN6O3/c30-20-13-17(29(31)5-6-29)1-2-21(20)33-22(38)15-36-24-18-14-19(18)28(7-9-32-10-8-28)23(24)26(39)37-27(36)34-25(35-37)16-3-11-40-12-4-16/h1-3,13,18-19,32H,4-12,14-15H2,(H,33,38)/t18-,19+/m0/s1
• InChIKey: HJNRCKLNNLVKCO-RBUKOAKNSA-N
• XLogP: 3.68
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide (CID 177162600) is N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide is O=C(Cn1c2c(c(=O)n3nc(C4=CCOCC4)nc13)C1(CCNCC1)[C@@H]1C[C@H]21)Nc1ccc(C2(F)CC2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

The InChIKey is HJNRCKLNNLVKCO-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c30-20-13-17(29(31)5-6-29)1-2-21(20)33-22(38)15-36-24-18-14-19(18)28(7-9-32-10-8-28)23(24)26(39)37-27(36)34-25(35-37)16-3-11-40-12-4-16/h1-3,13,18-19,32H,4-12,14-15H2,(H,33,38)/t18-,19+/m0/s1.

What are the key properties of N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide?

N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide has a molecular weight of 565.05 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide is sourced from PubChem (CID 177162600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).