tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate

C24H31ClFN5O2S — CID 169315615

IUPACtert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-6-34-22-28-18-16-14(27-20(25)17(18)26)9-7-12(2)19-15-10-8-13(11-30(19)21(16)29-22)31(15)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1
InChIKeyBDNFARZFJJVWAZ-QPWUGHHJSA-N
MW508.06 g/mol
LogP5.47
Rot. Bonds2

About tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate

tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate (PubChem CID 169315615) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
PubChem CID169315615
Molecular FormulaC24H31ClFN5O2S
Molecular Weight508.06 g/mol
Exact Mass507.19
IUPAC Nametert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-6-34-22-28-18-16-14(27-20(25)17(18)26)9-7-12(2)19-15-10-8-13(11-30(19)21(16)29-22)31(15)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1
InChIKeyBDNFARZFJJVWAZ-QPWUGHHJSA-N
XLogP5.47
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 169315237
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315258
tert-butyl (1S,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170363098
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315103
tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315677
tert-butyl (4R,7S,8S,9S)-13-bromo-12,14-difluoro-9-methyl-17-methylsulfanyl-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 177090673
tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 169315557
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143042
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143062
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(1S)-1-hydroxyethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170305370
tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 169315727

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate (CID 169315615) is tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)CC[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
The InChIKey is BDNFARZFJJVWAZ-QPWUGHHJSA-N. The full InChI is InChI=1S/C24H31ClFN5O2S/c1-6-34-22-28-18-16-14(27-20(25)17(18)26)9-7-12(2)19-15-10-8-13(11-30(19)21(16)29-22)31(15)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate?
tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate is sourced from PubChem (CID 169315615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).