1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C27H29ClFN5O3 — CID 131900542

IUPAC1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C27H29ClFN5O3/c28-20-4-7-23(24(29)16-20)25(35)33-13-9-27(10-14-33)17-21-18-34(32-31-21)12-1-15-37-22-5-2-19(3-6-22)8-11-30-26(27)36/h2-7,16,18H,1,8-15,17H2,(H,30,36)
InChIKeyQAHNSXNGBZKBDL-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.68
Rot. Bonds1

About 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131900542) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

Compound Name1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
PubChem CID131900542
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
SMILESO=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
InChIInChI=1S/C27H29ClFN5O3/c28-20-4-7-23(24(29)16-20)25(35)33-13-9-27(10-14-33)17-21-18-34(32-31-21)12-1-15-37-22-5-2-19(3-6-22)8-11-30-26(27)36/h2-7,16,18H,1,8-15,17H2,(H,30,36)
InChIKeyQAHNSXNGBZKBDL-UHFFFAOYSA-N
XLogP3.68
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one with MolForge

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Related Compounds

2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)-4H-chromen-4-one (Az2k19)
CID 123131754
[1-[3-[[4-(4-Chlorophenoxy)phenyl]methylamino]propyl]triazol-4-yl]-morpholin-4-ylmethanone
CID 155514097
4-chloro-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az1k3)
CID 123131727
4-chloro-N-((1-((2-(4-chlorophenyl)-4-oxo-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)benzamide (Az2k3)
CID 123131736
3-(1-((2-(4-chlorophenyl)-4-oxo-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpropanamide (Az2k4)
CID 123131737
3-(1-((2-(4-chlorophenyl)-4-oxo-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(4-fluorophenyl)propanamide (Az2k6)
CID 123131739
5-(1-((2-(4-chlorophenyl)-4-oxo-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-phenylpentanamide (Az2k8)
CID 123131740
5-(1-((2-(4-chlorophenyl)-4-oxo-4H-chromen-6-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-(4-fluorophenyl)pentanamide (Az2k10)
CID 123131742
(1R,5S,21S,24R)-7-[(4-chloro-3-fluorophenyl)methyl]-24-[4-(methoxymethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165171
(1S,21S,24S)-21-benzyl-7-chloro-25-methyl-10-oxa-2,14,15,16,19,22,25-heptazatetracyclo[22.2.1.114,17.04,9]octacosa-4(9),5,7,15,17(28)-pentaene-3,20,23-trione
CID 131899310
(4S,7S,10R)-10-benzyl-23-chloro-6-methyl-21-oxa-3,6,9,12,15,16,17-heptaazatetracyclo[20.2.2.1~4,7~.1~14,17~]octacosa-1(24),14(27),15,22,25-pentaene-2,8,11-trione
CID 131912096
1'-(3-chloroisonicotinoyl)-12H-spiro[2-oxa-6,7,8,13-tetraazatricyclo[14.2.2.1~6,9~]henicosa-1(18),7,9(21),16,19-pentaene-11,4'-piperidin]-12-one
CID 131935020

Frequently Asked Questions

What is the IUPAC name of 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The IUPAC name of 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131900542) is 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.
What is the SMILES notation for 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The canonical SMILES for 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.
What is the InChIKey of 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
The InChIKey is QAHNSXNGBZKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c28-20-4-7-23(24(29)16-20)25(35)33-13-9-27(10-14-33)17-21-18-34(32-31-21)12-1-15-37-22-5-2-19(3-6-22)8-11-30-26(27)36/h2-7,16,18H,1,8-15,17H2,(H,30,36).
What are the key properties of 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?
1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 526.01 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-chloro-2-fluorobenzoyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131900542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).