pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

C23H25BrN2O4 — CID 68676105

IUPACpentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCCC(CC)OC(=O)N[C@H]1CCC(=O)N2c3c(Br)cccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C23H25BrN2O4/c1-3-14(4-2)29-23(28)25-17-12-13-20(27)26-21(17)15-8-5-6-10-18(15)30-19-11-7-9-16(24)22(19)26/h5-11,14,17,21H,3-4,12-13H2,1-2H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyMDKVMMDTGNLNRB-UWJYYQICSA-N
MW473.37 g/mol
LogP5.71
Rot. Bonds4

About pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (PubChem CID 68676105) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.

Molecular Properties

Compound Namepentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
PubChem CID68676105
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Namepentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCCC(CC)OC(=O)N[C@H]1CCC(=O)N2c3c(Br)cccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C23H25BrN2O4/c1-3-14(4-2)29-23(28)25-17-12-13-20(27)26-21(17)15-8-5-6-10-18(15)30-19-11-7-9-16(24)22(19)26/h5-11,14,17,21H,3-4,12-13H2,1-2H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyMDKVMMDTGNLNRB-UWJYYQICSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate with MolForge

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Related Compounds

pentan-3-yl N-[(6R,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68676106
pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674057
N-[(6S,7S)-19-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537412
(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
CID 68676506
N-(19-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-6-yl)-2,2,2-trifluoroacetamide
CID 87537741
triethyl-[2-(9H-xanthene-9-carbonyloxy)butyl]azanium
CID 23113483
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
CID 42628300
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944222
N-butan-2-yl-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110406874
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The IUPAC name of pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (CID 68676105) is pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.
What is the SMILES notation for pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The canonical SMILES for pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is CCC(CC)OC(=O)N[C@H]1CCC(=O)N2c3c(Br)cccc3Oc3ccccc3[C@@H]12.
What is the InChIKey of pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The InChIKey is MDKVMMDTGNLNRB-UWJYYQICSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-3-14(4-2)29-23(28)25-17-12-13-20(27)26-21(17)15-8-5-6-10-18(15)30-19-11-7-9-16(24)22(19)26/h5-11,14,17,21H,3-4,12-13H2,1-2H3,(H,25,28)/t17-,21-/m0/s1.
What are the key properties of pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate has a molecular weight of 473.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is sourced from PubChem (CID 68676105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).