tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

C24H28BrClFN5O4 — CID 175939423

IUPACtert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
SMILESCN(C)CC1CN2C(=O)C3CN(C(=O)OC(C)(C)C)CCN3c3c2c(nc2c(F)c(Br)c(Cl)cc32)O1
InChIInChI=1S/C24H28BrClFN5O4/c1-24(2,3)36-23(34)30-6-7-31-15(11-30)22(33)32-10-12(9-29(4)5)35-21-20(32)19(31)13-8-14(26)16(25)17(27)18(13)28-21/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyUHWWQJXXPSYZEJ-UHFFFAOYSA-N
MW584.87 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate

tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (PubChem CID 175939423) has the molecular formula C24H28BrClFN5O4 and a molecular weight of 584.87 g/mol. Its IUPAC name is tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
PubChem CID175939423
Molecular FormulaC24H28BrClFN5O4
Molecular Weight584.87 g/mol
Exact Mass583.10
IUPAC Nametert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
SMILESCN(C)CC1CN2C(=O)C3CN(C(=O)OC(C)(C)C)CCN3c3c2c(nc2c(F)c(Br)c(Cl)cc32)O1
InChIInChI=1S/C24H28BrClFN5O4/c1-24(2,3)36-23(34)30-6-7-31-15(11-30)22(33)32-10-12(9-29(4)5)35-21-20(32)19(31)13-8-14(26)16(25)17(27)18(13)28-21/h8,12,15H,6-7,9-11H2,1-5H3
InChIKeyUHWWQJXXPSYZEJ-UHFFFAOYSA-N
XLogP3.88
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,7R,11R)-11-[[bis(trideuteriomethyl)amino]methyl]-17-bromo-18-chloro-16-fluoro-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 164596934
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl (4R,7R,11S)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-fluoro-6-hydroxyphenyl)-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 176530362
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-17-(4-hydroxyphenyl)-5-prop-2-enoyl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596972
tert-butyl (7R)-15-bromo-14-chloro-16-fluoro-9-methyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138720971
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl (4R,7R,11R)-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-17-(2-formyl-6-methoxyphenyl)-4-methyl-8-(oxomethylidene)-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate
CID 164597040
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
(7R,11S)-18-chloro-16-fluoro-11-(hydroxymethyl)-5-prop-2-enoyl-17-quinolin-3-yl-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaen-8-one
CID 164596915
tert-butyl (7R)-15-bromo-16-chloro-9-ethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721102
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate (CID 175939423) is tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is CN(C)CC1CN2C(=O)C3CN(C(=O)OC(C)(C)C)CCN3c3c2c(nc2c(F)c(Br)c(Cl)cc32)O1.
What is the InChIKey of tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
The InChIKey is UHWWQJXXPSYZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClFN5O4/c1-24(2,3)36-23(34)30-6-7-31-15(11-30)22(33)32-10-12(9-29(4)5)35-21-20(32)19(31)13-8-14(26)16(25)17(27)18(13)28-21/h8,12,15H,6-7,9-11H2,1-5H3.
What are the key properties of tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate?
tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate has a molecular weight of 584.87 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 17-bromo-18-chloro-11-[(dimethylamino)methyl]-16-fluoro-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylate is sourced from PubChem (CID 175939423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).