tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane

C29H43ClFN5O4 — CID 178163646

IUPACtert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane
SMILESCC.CCCC(C)N(CC1Nc2nc(C3CCC(=O)N3)c(C)c3c(F)c(Cl)nc(c23)OC1C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37ClFN5O4.C2H6/c1-8-9-13(2)34(26(36)38-27(5,6)7)12-17-15(4)37-25-20-19(21(29)23(28)33-25)14(3)22(32-24(20)31-17)16-10-11-18(35)30-16;1-2/h13,15-17H,8-12H2,1-7H3,(H,30,35)(H,31,32);1-2H3
InChIKeyVDNRUXXQNFGXSW-UHFFFAOYSA-N
MW580.15 g/mol
LogP6.70
Rot. Bonds6

About tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane

tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane (PubChem CID 178163646) has the molecular formula C29H43ClFN5O4 and a molecular weight of 580.15 g/mol. Its IUPAC name is tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane
PubChem CID178163646
Molecular FormulaC29H43ClFN5O4
Molecular Weight580.15 g/mol
Exact Mass579.30
IUPAC Nametert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane
SMILESCC.CCCC(C)N(CC1Nc2nc(C3CCC(=O)N3)c(C)c3c(F)c(Cl)nc(c23)OC1C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H37ClFN5O4.C2H6/c1-8-9-13(2)34(26(36)38-27(5,6)7)12-17-15(4)37-25-20-19(21(29)23(28)33-25)14(3)22(32-24(20)31-17)16-10-11-18(35)30-16;1-2/h13,15-17H,8-12H2,1-7H3,(H,30,35)(H,31,32);1-2H3
InChIKeyVDNRUXXQNFGXSW-UHFFFAOYSA-N
XLogP6.70
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.15
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane with MolForge

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Related Compounds

tert-butyl 12-chloro-4-(ethoxymethyl)-7-ethyl-13-fluoro-8,15,16-trimethyl-9-oxa-2,5,11,17-tetrazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 178163922
tert-butyl (4R,7S,8S)-13-chloro-14-fluoro-4,9,16,17-tetramethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 178163610
20-O-tert-butyl 4-O-propan-2-yl (4R,7S,8S)-13-chloro-14-fluoro-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4,20-dicarboxylate
CID 178163751
tert-butyl (4R,7S,8S,9S)-17-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-13-chloro-14-fluoro-4,9,16-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-20-carboxylate
CID 178163990
tert-butyl (8S)-12-chloro-3-ethyl-13-fluoro-8-methyl-16-methylsulfanyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 177041617
tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate
CID 169255548
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
tert-butyl N-(3-cyclopentyl-3-oxopropyl)-N-pentan-2-ylcarbamate
CID 121443463
tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
CID 177041550
tert-butyl (1R,4S,5S)-4-[(1S)-1-[[3-chloro-4-fluoro-8-oxo-6-(5-oxopyrrolidin-2-yl)-7H-2,7-naphthyridin-1-yl]oxy]ethyl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 178163909
tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-propylcarbamate
CID 167201325
tert-butyl N-[3-oxo-3-(oxolan-2-yl)propyl]-N-[(2S)-pentan-2-yl]carbamate
CID 121443488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane?
The IUPAC name of tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane (CID 178163646) is tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane is CC.CCCC(C)N(CC1Nc2nc(C3CCC(=O)N3)c(C)c3c(F)c(Cl)nc(c23)OC1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane?
The InChIKey is VDNRUXXQNFGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN5O4.C2H6/c1-8-9-13(2)34(26(36)38-27(5,6)7)12-17-15(4)37-25-20-19(21(29)23(28)33-25)14(3)22(32-24(20)31-17)16-10-11-18(35)30-16;1-2/h13,15-17H,8-12H2,1-7H3,(H,30,35)(H,31,32);1-2H3.
What are the key properties of tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane?
tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane has a molecular weight of 580.15 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-chloro-6-fluoro-4,11-dimethyl-3-(5-oxopyrrolidin-2-yl)-10-oxa-2,8,13-triazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-12-yl]methyl]-N-pentan-2-ylcarbamate;ethane is sourced from PubChem (CID 178163646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).